(3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one

C30H22ClNO2 — CID 5277455

IUPAC(3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C=C(c2ccc(Oc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C30H22ClNO2/c31-26-15-11-22(12-16-26)19-25-20-29(32(30(25)33)21-23-7-3-1-4-8-23)24-13-17-28(18-14-24)34-27-9-5-2-6-10-27/h1-20H,21H2/b25-19+
InChIKeyGQKZKQJAEUTLOM-NCELDCMTSA-N
MW463.96 g/mol
LogP7.60
Rot. Bonds6

About (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one

(3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one (PubChem CID 5277455) has the molecular formula C30H22ClNO2 and a molecular weight of 463.96 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one
PubChem CID5277455
Molecular FormulaC30H22ClNO2
Molecular Weight463.96 g/mol
Exact Mass463.13
IUPAC Name(3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C=C(c2ccc(Oc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C30H22ClNO2/c31-26-15-11-22(12-16-26)19-25-20-29(32(30(25)33)21-23-7-3-1-4-8-23)24-13-17-28(18-14-24)34-27-9-5-2-6-10-27/h1-20H,21H2/b25-19+
InChIKeyGQKZKQJAEUTLOM-NCELDCMTSA-N
XLogP7.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one (CID 5277455) is (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one is O=C1/C(=C/c2ccc(Cl)cc2)C=C(c2ccc(Oc3ccccc3)cc2)N1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one?
The InChIKey is GQKZKQJAEUTLOM-NCELDCMTSA-N. The full InChI is InChI=1S/C30H22ClNO2/c31-26-15-11-22(12-16-26)19-25-20-29(32(30(25)33)21-23-7-3-1-4-8-23)24-13-17-28(18-14-24)34-27-9-5-2-6-10-27/h1-20H,21H2/b25-19+.
What are the key properties of (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one?
(3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one has a molecular weight of 463.96 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one is sourced from PubChem (CID 5277455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).