4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C21H11Cl3N2O4 — CID 3748048

About 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 3748048) has the molecular formula C21H11Cl3N2O4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• PubChem CID: 3748048
• Molecular Formula: C21H11Cl3N2O4
• Molecular Weight: 461.69 g/mol
• Exact Mass: 459.98
• IUPAC Name: 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• SMILES: N#CC(=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H11Cl3N2O4/c22-16-4-1-11(21(28)29)8-15(16)19-6-3-14(30-19)7-12(10-25)20(27)26-13-2-5-17(23)18(24)9-13/h1-9H,(H,26,27)(H,28,29)
• InChIKey: LSULTPMAJBIVDX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 3748048) is 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#CC(=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The InChIKey is LSULTPMAJBIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl3N2O4/c22-16-4-1-11(21(28)29)8-15(16)19-6-3-14(30-19)7-12(10-25)20(27)26-13-2-5-17(23)18(24)9-13/h1-9H,(H,26,27)(H,28,29).

What are the key properties of 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 461.69 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3748048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).