(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one

C23H23NO3 — CID 132578232

IUPAC(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N[C@](Cc3ccccc3)([C@H]3CCCC(=O)C3)C(=O)O2)cc1
InChIInChI=1S/C23H23NO3/c1-16-10-12-18(13-11-16)21-24-23(22(26)27-21,15-17-6-3-2-4-7-17)19-8-5-9-20(25)14-19/h2-4,6-7,10-13,19H,5,8-9,14-15H2,1H3/t19-,23+/m0/s1
InChIKeyPKZBIQZCRDBAFC-WMZHIEFXSA-N
MW361.44 g/mol
LogP4.04
Rot. Bonds4

About (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one

(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one (PubChem CID 132578232) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one
PubChem CID132578232
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N[C@](Cc3ccccc3)([C@H]3CCCC(=O)C3)C(=O)O2)cc1
InChIInChI=1S/C23H23NO3/c1-16-10-12-18(13-11-16)21-24-23(22(26)27-21,15-17-6-3-2-4-7-17)19-8-5-9-20(25)14-19/h2-4,6-7,10-13,19H,5,8-9,14-15H2,1H3/t19-,23+/m0/s1
InChIKeyPKZBIQZCRDBAFC-WMZHIEFXSA-N
XLogP4.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one?
The IUPAC name of (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one (CID 132578232) is (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one?
The canonical SMILES for (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one is Cc1ccc(C2=N[C@](Cc3ccccc3)([C@H]3CCCC(=O)C3)C(=O)O2)cc1.
What is the InChIKey of (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one?
The InChIKey is PKZBIQZCRDBAFC-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-10-12-18(13-11-16)21-24-23(22(26)27-21,15-17-6-3-2-4-7-17)19-8-5-9-20(25)14-19/h2-4,6-7,10-13,19H,5,8-9,14-15H2,1H3/t19-,23+/m0/s1.
What are the key properties of (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one?
(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one has a molecular weight of 361.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one is sourced from PubChem (CID 132578232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).