4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

C24H15ClI2N2O4 — CID 126007580

About 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126007580) has the molecular formula C24H15ClI2N2O4 and a molecular weight of 684.66 g/mol. Its IUPAC name is 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126007580
• Molecular Formula: C24H15ClI2N2O4
• Molecular Weight: 684.66 g/mol
• Exact Mass: 683.88
• IUPAC Name: 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: N#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H15ClI2N2O4/c25-18-3-1-2-4-21(18)29-23(30)17(12-28)9-15-10-19(26)22(20(27)11-15)33-13-14-5-7-16(8-6-14)24(31)32/h1-11H,13H2,(H,29,30)(H,31,32)/b17-9-
• InChIKey: ZIASEJPHSVGYTB-MFOYZWKCSA-N
• XLogP: 6.37
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.66
LogP ≤ 5	6.37
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126007580) is 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is N#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)Nc1ccccc1Cl.

What is the InChIKey of 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The InChIKey is ZIASEJPHSVGYTB-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H15ClI2N2O4/c25-18-3-1-2-4-21(18)29-23(30)17(12-28)9-15-10-19(26)22(20(27)11-15)33-13-14-5-7-16(8-6-14)24(31)32/h1-11H,13H2,(H,29,30)(H,31,32)/b17-9-.

What are the key properties of 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?

4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 684.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126007580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).