(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid

C38H26N4O4 — CID 59765902

About (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 59765902) has the molecular formula C38H26N4O4 and a molecular weight of 602.65 g/mol. Its IUPAC name is (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
• PubChem CID: 59765902
• Molecular Formula: C38H26N4O4
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.20
• IUPAC Name: (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C/c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(/C=C(\C#N)C(=O)O)cc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C38H26N4O4/c1-40-36(38(45)46)25-28-14-18-33(19-15-28)42(31-10-6-3-7-11-31)35-22-20-34(21-23-35)41(30-8-4-2-5-9-30)32-16-12-27(13-17-32)24-29(26-39)37(43)44/h2-25H,(H,43,44)(H,45,46)/b29-24+,36-25+
• InChIKey: XSYRQHVUGHTZRN-MSLSHZORSA-N
• XLogP: 8.96
• TPSA: 109.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid (CID 59765902) is (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(/C=C(\C#N)C(=O)O)cc3)cc2)cc1)C(=O)O.

What is the InChIKey of (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid?

The InChIKey is XSYRQHVUGHTZRN-MSLSHZORSA-N. The full InChI is InChI=1S/C38H26N4O4/c1-40-36(38(45)46)25-28-14-18-33(19-15-28)42(31-10-6-3-7-11-31)35-22-20-34(21-23-35)41(30-8-4-2-5-9-30)32-16-12-27(13-17-32)24-29(26-39)37(43)44/h2-25H,(H,43,44)(H,45,46)/b29-24+,36-25+.

What are the key properties of (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid?

(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 602.65 g/mol, XLogP of 8.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 59765902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).