(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

C32H27NO2 — CID 67326431

IUPAC(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1)[C@@H]1CC(Cc2ccc(-c3ccccc3)cc2)N(C=Cc2ccccc2)C1=O
InChIInChI=1S/C32H27NO2/c34-31(28-14-8-3-9-15-28)30-23-29(33(32(30)35)21-20-24-10-4-1-5-11-24)22-25-16-18-27(19-17-25)26-12-6-2-7-13-26/h1-21,29-30H,22-23H2/t29?,30-/m0/s1
InChIKeyYAABCEKGUQXKDB-ZSXSBBPPSA-N
MW457.57 g/mol
LogP6.67
Rot. Bonds7

About (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 67326431) has the molecular formula C32H27NO2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID67326431
Molecular FormulaC32H27NO2
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1)[C@@H]1CC(Cc2ccc(-c3ccccc3)cc2)N(C=Cc2ccccc2)C1=O
InChIInChI=1S/C32H27NO2/c34-31(28-14-8-3-9-15-28)30-23-29(33(32(30)35)21-20-24-10-4-1-5-11-24)22-25-16-18-27(19-17-25)26-12-6-2-7-13-26/h1-21,29-30H,22-23H2/t29?,30-/m0/s1
InChIKeyYAABCEKGUQXKDB-ZSXSBBPPSA-N
XLogP6.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 67326426
(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 161419264
(5R)-3-methylidene-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 67325802
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
(4S)-4-benzyl-3-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 26790195
(5S)-1-acetyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318478
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
1-(2,2-dimethylpropanoyl)-3-hydroxy-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 77393256
benzyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 66739288
[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid
CID 123485872
phenyl-[2-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopropyl]methanone
CID 134887905

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (CID 67326431) is (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is O=C(c1ccccc1)[C@@H]1CC(Cc2ccc(-c3ccccc3)cc2)N(C=Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is YAABCEKGUQXKDB-ZSXSBBPPSA-N. The full InChI is InChI=1S/C32H27NO2/c34-31(28-14-8-3-9-15-28)30-23-29(33(32(30)35)21-20-24-10-4-1-5-11-24)22-25-16-18-27(19-17-25)26-12-6-2-7-13-26/h1-21,29-30H,22-23H2/t29?,30-/m0/s1.
What are the key properties of (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 457.57 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67326431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).