3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

C28H17Cl2NO4 — CID 3123639

IUPAC3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1
InChIInChI=1S/C28H17Cl2NO4/c29-23-11-9-18(15-24(23)30)26-12-10-22(35-26)14-20-16-25(17-5-2-1-3-6-17)31(27(20)32)21-8-4-7-19(13-21)28(33)34/h1-16H,(H,33,34)
InChIKeySLDWYMPIBZCJHK-UHFFFAOYSA-N
MW502.35 g/mol
LogP7.42
Rot. Bonds5

About 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (PubChem CID 3123639) has the molecular formula C28H17Cl2NO4 and a molecular weight of 502.35 g/mol. Its IUPAC name is 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
PubChem CID3123639
Molecular FormulaC28H17Cl2NO4
Molecular Weight502.35 g/mol
Exact Mass501.05
IUPAC Name3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1
InChIInChI=1S/C28H17Cl2NO4/c29-23-11-9-18(15-24(23)30)26-12-10-22(35-26)14-20-16-25(17-5-2-1-3-6-17)31(27(20)32)21-8-4-7-19(13-21)28(33)34/h1-16H,(H,33,34)
InChIKeySLDWYMPIBZCJHK-UHFFFAOYSA-N
XLogP7.42
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 57.42
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 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-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

3-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,5-diphenylpyrrol-2-one
CID 3115699
(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-[4-(4-nitrophenyl)sulfanylphenyl]-5-phenylpyrrol-2-one
CID 6044498
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one
CID 3123641
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
5-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4566532
ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
CID 3115734
1-naphthalen-2-yl-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-phenylpyrrol-2-one
CID 3586020
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 50873501
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 4639444
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617568

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (CID 3123639) is 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1.
What is the InChIKey of 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The InChIKey is SLDWYMPIBZCJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2NO4/c29-23-11-9-18(15-24(23)30)26-12-10-22(35-26)14-20-16-25(17-5-2-1-3-6-17)31(27(20)32)21-8-4-7-19(13-21)28(33)34/h1-16H,(H,33,34).
What are the key properties of 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid has a molecular weight of 502.35 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3123639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).