2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid

C25H17Cl2NO4 — CID 124647005

IUPAC2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2/C=C(c3ccc(Cl)cc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C25H17Cl2NO4/c1-32-20-9-2-15(3-10-20)12-17-13-23(16-4-6-18(26)7-5-16)28(24(17)29)19-8-11-22(27)21(14-19)25(30)31/h2-14H,1H3,(H,30,31)/b17-12-
InChIKeyIQQJOLFDMPBRTC-ATVHPVEESA-N
MW466.32 g/mol
LogP6.17
Rot. Bonds5

About 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid

2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid (PubChem CID 124647005) has the molecular formula C25H17Cl2NO4 and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid
PubChem CID124647005
Molecular FormulaC25H17Cl2NO4
Molecular Weight466.32 g/mol
Exact Mass465.05
IUPAC Name2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2/C=C(c3ccc(Cl)cc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C25H17Cl2NO4/c1-32-20-9-2-15(3-10-20)12-17-13-23(16-4-6-18(26)7-5-16)28(24(17)29)19-8-11-22(27)21(14-19)25(30)31/h2-14H,1H3,(H,30,31)/b17-12-
InChIKeyIQQJOLFDMPBRTC-ATVHPVEESA-N
XLogP6.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 45105597
(3E)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 46495790
2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 3502812
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617568
methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
CID 6617576
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one
CID 3493724
3-[(4-chlorophenyl)methylidene]-1-(4-fluorophenyl)-5-phenylpyrrol-2-one
CID 6617577
2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid
CID 135391862
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
CID 6300855
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 6305373
3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one
CID 6617573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid (CID 124647005) is 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid is COc1ccc(/C=C2/C=C(c3ccc(Cl)cc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid?
The InChIKey is IQQJOLFDMPBRTC-ATVHPVEESA-N. The full InChI is InChI=1S/C25H17Cl2NO4/c1-32-20-9-2-15(3-10-20)12-17-13-23(16-4-6-18(26)7-5-16)28(24(17)29)19-8-11-22(27)21(14-19)25(30)31/h2-14H,1H3,(H,30,31)/b17-12-.
What are the key properties of 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid?
2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid has a molecular weight of 466.32 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124647005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).