(Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid

C31H21N3O2 — CID 177497739

About (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 177497739) has the molecular formula C31H21N3O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 177497739
• Molecular Formula: C31H21N3O2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.16
• IUPAC Name: (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid
• SMILES: N#C/C(=C/c1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C31H21N3O2/c32-20-27(31(35)36)19-21-11-13-22(14-12-21)23-15-17-26(18-16-23)30-33-28(24-7-3-1-4-8-24)29(34-30)25-9-5-2-6-10-25/h1-19H,(H,33,34)(H,35,36)/b27-19-
• InChIKey: SAQSICYVGUOMMD-DIBXZPPDSA-N
• XLogP: 7.07
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'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 (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid (CID 177497739) is (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid is N#C/C(=C/c1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2)cc1)C(=O)O.

What is the InChIKey of (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid?

The InChIKey is SAQSICYVGUOMMD-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H21N3O2/c32-20-27(31(35)36)19-21-11-13-22(14-12-21)23-15-17-26(18-16-23)30-33-28(24-7-3-1-4-8-24)29(34-30)25-9-5-2-6-10-25/h1-19H,(H,33,34)(H,35,36)/b27-19-.

What are the key properties of (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid?

(Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 467.53 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 177497739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).