(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid

C39H32N2O2 — CID 59762718

About (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid

(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid (PubChem CID 59762718) has the molecular formula C39H32N2O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 59762718
• Molecular Formula: C39H32N2O2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.25
• IUPAC Name: (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C/c1ccc(N(c2ccc(C=C(c3ccccc3)c3ccc(C)cc3)cc2)c2ccc(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C39H32N2O2/c1-27-10-17-33(18-11-27)36(32-8-6-5-7-9-32)25-30-13-19-34(20-14-30)41(38-23-12-28(2)24-29(38)3)35-21-15-31(16-22-35)26-37(40-4)39(42)43/h5-26H,1-3H3,(H,42,43)/b36-25?,37-26+
• InChIKey: YQWDLVCLMXEZDO-SEPAIMGGSA-N
• XLogP: 10.02
• TPSA: 44.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid (CID 59762718) is (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc(N(c2ccc(C=C(c3ccccc3)c3ccc(C)cc3)cc2)c2ccc(C)cc2C)cc1)C(=O)O.

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

The InChIKey is YQWDLVCLMXEZDO-SEPAIMGGSA-N. The full InChI is InChI=1S/C39H32N2O2/c1-27-10-17-33(18-11-27)36(32-8-6-5-7-9-32)25-30-13-19-34(20-14-30)41(38-23-12-28(2)24-29(38)3)35-21-15-31(16-22-35)26-37(40-4)39(42)43/h5-26H,1-3H3,(H,42,43)/b36-25?,37-26+.

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

(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid has a molecular weight of 560.70 g/mol, XLogP of 10.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 59762718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).