4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C24H16Cl2N2O4 — CID 6250982

About 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 6250982) has the molecular formula C24H16Cl2N2O4 and a molecular weight of 467.31 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
• PubChem CID: 6250982
• Molecular Formula: C24H16Cl2N2O4
• Molecular Weight: 467.31 g/mol
• Exact Mass: 466.05
• IUPAC Name: 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
• SMILES: N#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C24H16Cl2N2O4/c25-19-2-1-3-21(12-19)28-23(29)18(13-27)10-17-11-20(26)8-9-22(17)32-14-15-4-6-16(7-5-15)24(30)31/h1-12H,14H2,(H,28,29)(H,30,31)/b18-10+
• InChIKey: WRBOWAAALRKMTJ-VCHYOVAHSA-N
• XLogP: 5.82
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.31
LogP ≤ 5	5.82
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-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 6250982) is 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is N#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

The InChIKey is WRBOWAAALRKMTJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H16Cl2N2O4/c25-19-2-1-3-21(12-19)28-23(29)18(13-27)10-17-11-20(26)8-9-22(17)32-14-15-4-6-16(7-5-15)24(30)31/h1-12H,14H2,(H,28,29)(H,30,31)/b18-10+.

What are the key properties of 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?

4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 467.31 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6250982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).