[(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene

Catalog Number	ACM162157053
CAS	162157-05-3
Structure
IUPAC Name	(4S)-4-benzyl-2-cyclopenta-2,4-dien-1-ylidene-1,3-oxazolidin-3-ide;cyclopenta-1,3-diene;iron(2+)
Molecular Weight	345.20
Molecular Formula	C20H19FeNO
InChI	HILZYOWKEFQSPH-UTLKBRERSA-N
InChI Key	InChI=1S/C15H14NO.C5H5.Fe/c1-2-6-12(7-3-1)10-14-11-17-15(16-14)13-8-4-5-9-13;1-2-4-5-3-1;/h1-9,14H,10-11H2;1-5H;/q2*-1;+2/t14-;;/m0../s1
Purity	97%+
Appearance	Solid
Isomeric SMILES	C1[C@@H]([N-]C(=C2C=CC=C2)O1)CC3=CC=CC=C3.[CH-]1C=CC=C1.[Fe+2]

Q&A

What is the molecular formula of [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

The molecular formula is C20H19FeNO.

What is the exact mass of [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

The exact mass is 345.081600 g/mol.

How many hydrogen bond acceptor counts does [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene have?

It has 3 hydrogen bond acceptor counts.

What is the canonical SMILES representation of [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

C1C([N-]C(=C2C=CC=C2)O1)CC3=CC=CC=C3.[CH-]1C=CC=C1.[Fe+2]

How many heavy atoms are present in the structure of [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

There are 23 heavy atoms.

What is the IUPAC name of [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

The IUPAC name is (4S)-4-benzyl-2-cyclopenta-2,4-dien-1-ylidene-1,3-oxazolidin-3-ide;cyclopenta-1,3-diene;iron(2+)

How many covalently-bonded units are present in [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

There are 3 covalently-bonded units.

What are the depositor-supplied synonyms for [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

Some synonyms are 162157-05-3, E81133, and Ferrocene, [(4S)-4,5-dihydro-4-(phenylmethyl)-2-oxazolyl]-.

Is there a formal charge present in the computed properties of [(4S)-4,5-Dihydro-4-phenylmethyl-2-oxazolyl]ferrocene?

No, there is no formal charge in the computed properties.