(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid

C39H32N2O2 — CID 173467144

About (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid (PubChem CID 173467144) has the molecular formula C39H32N2O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
• PubChem CID: 173467144
• Molecular Formula: C39H32N2O2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.25
• IUPAC Name: (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(/C(=C\c2ccc(N(c3ccc(/C=C(/C#N)C(=O)O)cc3)c3ccc(C)cc3C)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C39H32N2O2/c1-27-9-16-33(17-10-27)37(32-7-5-4-6-8-32)25-31-14-20-36(21-15-31)41(38-22-11-28(2)23-29(38)3)35-18-12-30(13-19-35)24-34(26-40)39(42)43/h4-25H,1-3H3,(H,42,43)/b34-24-,37-25-
• InChIKey: UTMKJIXYBKLWOL-OEMNNNJISA-N
• XLogP: 9.66
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid (CID 173467144) is (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid is Cc1ccc(/C(=C\c2ccc(N(c3ccc(/C=C(/C#N)C(=O)O)cc3)c3ccc(C)cc3C)cc2)c2ccccc2)cc1.

What is the InChIKey of (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid?

The InChIKey is UTMKJIXYBKLWOL-OEMNNNJISA-N. The full InChI is InChI=1S/C39H32N2O2/c1-27-9-16-33(17-10-27)37(32-7-5-4-6-8-32)25-31-14-20-36(21-15-31)41(38-22-11-28(2)23-29(38)3)35-18-12-30(13-19-35)24-34(26-40)39(42)43/h4-25H,1-3H3,(H,42,43)/b34-24-,37-25-.

What are the key properties of (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid?

(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid has a molecular weight of 560.70 g/mol, XLogP of 9.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173467144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).