3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C24H15ClI2N2O4 — CID 99693619

About 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 99693619) has the molecular formula C24H15ClI2N2O4 and a molecular weight of 684.66 g/mol. Its IUPAC name is 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
• PubChem CID: 99693619
• Molecular Formula: C24H15ClI2N2O4
• Molecular Weight: 684.66 g/mol
• Exact Mass: 683.88
• IUPAC Name: 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
• SMILES: N#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H15ClI2N2O4/c25-18-6-4-14(5-7-18)13-33-22-20(26)9-15(10-21(22)27)8-17(12-28)23(30)29-19-3-1-2-16(11-19)24(31)32/h1-11H,13H2,(H,29,30)(H,31,32)/b17-8-
• InChIKey: HYZJOIRNOHFITK-IUXPMGMMSA-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 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?

The IUPAC name of 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 99693619) is 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?

The canonical SMILES for 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?

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

What are the key properties of 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?

3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]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 3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 99693619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).