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

C52H43N3O2 — CID 123460665

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

2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123460665) has the molecular formula C52H43N3O2 and a molecular weight of 741.94 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123460665
• Molecular Formula: C52H43N3O2
• Molecular Weight: 741.94 g/mol
• Exact Mass: 741.34
• IUPAC Name: 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C=Cc5ccc(C=C(C#N)C(=O)O)cc5)cc4)c4ccc(C)c(C)c4)cc3)cc2)c(C)c1
• InChI: InChI=1S/C52H43N3O2/c1-36-10-31-51(39(4)32-36)55(46-8-6-5-7-9-46)49-29-22-44(23-30-49)43-20-27-48(28-21-43)54(50-24-11-37(2)38(3)33-50)47-25-18-41(19-26-47)13-12-40-14-16-42(17-15-40)34-45(35-53)52(56)57/h5-34H,1-4H3,(H,56,57)
• InChIKey: YPVMDXPVBKSPJA-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.94
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 123460665) is 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid is Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C=Cc5ccc(C=C(C#N)C(=O)O)cc5)cc4)c4ccc(C)c(C)c4)cc3)cc2)c(C)c1.

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

The InChIKey is YPVMDXPVBKSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N3O2/c1-36-10-31-51(39(4)32-36)55(46-8-6-5-7-9-46)49-29-22-44(23-30-49)43-20-27-48(28-21-43)54(50-24-11-37(2)38(3)33-50)47-25-18-41(19-26-47)13-12-40-14-16-42(17-15-40)34-45(35-53)52(56)57/h5-34H,1-4H3,(H,56,57).

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

2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 741.94 g/mol, XLogP of 13.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123460665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).