(3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one

C25H20ClNO — CID 7341054

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one
SMILESCc1ccc(C)c(N2C(=O)/C(=C/c3ccc(Cl)cc3)C=C2c2ccccc2)c1
InChIInChI=1S/C25H20ClNO/c1-17-8-9-18(2)23(14-17)27-24(20-6-4-3-5-7-20)16-21(25(27)28)15-19-10-12-22(26)13-11-19/h3-16H,1-2H3/b21-15+
InChIKeyLRXIKWTXXCUZDO-RCCKNPSSSA-N
MW385.89 g/mol
LogP6.43
Rot. Bonds3

About (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one

(3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one (PubChem CID 7341054) has the molecular formula C25H20ClNO and a molecular weight of 385.89 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one
PubChem CID7341054
Molecular FormulaC25H20ClNO
Molecular Weight385.89 g/mol
Exact Mass385.12
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one
SMILESCc1ccc(C)c(N2C(=O)/C(=C/c3ccc(Cl)cc3)C=C2c2ccccc2)c1
InChIInChI=1S/C25H20ClNO/c1-17-8-9-18(2)23(14-17)27-24(20-6-4-3-5-7-20)16-21(25(27)28)15-19-10-12-22(26)13-11-19/h3-16H,1-2H3/b21-15+
InChIKeyLRXIKWTXXCUZDO-RCCKNPSSSA-N
XLogP6.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one (CID 7341054) is (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one is Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(Cl)cc3)C=C2c2ccccc2)c1.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
The InChIKey is LRXIKWTXXCUZDO-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H20ClNO/c1-17-8-9-18(2)23(14-17)27-24(20-6-4-3-5-7-20)16-21(25(27)28)15-19-10-12-22(26)13-11-19/h3-16H,1-2H3/b21-15+.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one?
(3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one has a molecular weight of 385.89 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrol-2-one is sourced from PubChem (CID 7341054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).