2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C42H44N2O4S2 — CID 91449166

About 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 91449166) has the molecular formula C42H44N2O4S2 and a molecular weight of 704.96 g/mol. Its IUPAC name is 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 91449166
• Molecular Formula: C42H44N2O4S2
• Molecular Weight: 704.96 g/mol
• Exact Mass: 704.27
• IUPAC Name: 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(C=C(C#N)C(=O)O)s4)s3)cc2)cc1
• InChI: InChI=1S/C42H44N2O4S2/c1-3-5-7-9-27-47-36-19-15-34(16-20-36)44(35-17-21-37(22-18-35)48-28-10-8-6-4-2)33-13-11-31(12-14-33)39-25-26-41(50-39)40-24-23-38(49-40)29-32(30-43)42(45)46/h11-26,29H,3-10,27-28H2,1-2H3,(H,45,46)
• InChIKey: JHBUJSCHVMJPPY-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.96
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 91449166) is 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(C=C(C#N)C(=O)O)s4)s3)cc2)cc1.

What is the InChIKey of 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is JHBUJSCHVMJPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O4S2/c1-3-5-7-9-27-47-36-19-15-34(16-20-36)44(35-17-21-37(22-18-35)48-28-10-8-6-4-2)33-13-11-31(12-14-33)39-25-26-41(50-39)40-24-23-38(49-40)29-32(30-43)42(45)46/h11-26,29H,3-10,27-28H2,1-2H3,(H,45,46).

What are the key properties of 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?

2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 704.96 g/mol, XLogP of 12.52, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 91449166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).