(S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole

Catalog Number	ACM167693621
CAS	167693-62-1
Synonyms	2-[2-(Diphenylphosphino)phenyl]-4,5-dihydro-4-(2-methylpropyl)-, (4S)-
IUPAC Name	[2-[4-(2-methylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
Molecular Weight	387.45
Molecular Formula	C25H26NOP
InChI	OQSVWOIMWXPDER-UHFFFAOYSA-N
InChI Key	InChI=1S/C25H26NOP/c1-19(2)17-20-18-27-25(26-20)23-15-9-10-16-24(23)28(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,19-20H,17-18H2,1-2H3
Purity	98%+
Isomeric SMILES	CC(C)CC1COC(=N1)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4

Q&A

What is the molecular formula of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole?

The molecular formula is C25H26NOP.

What is the exact mass of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole?

The exact mass is 387.175201451 g/mol.

What is the IUPAC name of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole?

The IUPAC name is [2-[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.

How many defined atom stereocenters does (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole have?

The compound has 1 defined atom stereocenter.

What is the canonical SMILES representation of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole?

CC(C)CC1COC(=N1)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4

What is the name of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole in the Depositor-Supplied Synonyms?

The compound is also known as (S)-iBu-Phox.

How many rotatable bond counts does (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole have?

The compound has 6 rotatable bond counts.

What is the computed XLogP3 value of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole?

The computed XLogP3 value is 5.9.

How many hydrogen bond acceptors does (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole have?

The compound has 2 hydrogen bond acceptors.

What is the topological polar surface area of (S)-2-(2-(Diphenylphosphanyl)phenyl)-4-isobutyl-4,5-dihydrooxazole?

The topological polar surface area is 21.6.