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

C32H27NO2 — CID 67326426

IUPAC3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1)C1CC(Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)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/b21-20+
InChIKeyYAABCEKGUQXKDB-QZQOTICOSA-N
MW457.57 g/mol
LogP6.67
Rot. Bonds7

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

3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 67326426) has the molecular formula C32H27NO2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID67326426
Molecular FormulaC32H27NO2
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1)C1CC(Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)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/b21-20+
InChIKeyYAABCEKGUQXKDB-QZQOTICOSA-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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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (CID 67326426) is 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is O=C(c1ccccc1)C1CC(Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O.
What is the InChIKey of 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is YAABCEKGUQXKDB-QZQOTICOSA-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/b21-20+.
What are the key properties of 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
3-benzoyl-1-[(E)-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 3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67326426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).