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

C42H44N2O4SSe — CID 177411491

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

(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 177411491) has the molecular formula C42H44N2O4SSe and a molecular weight of 751.85 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 177411491
• Molecular Formula: C42H44N2O4SSe
• Molecular Weight: 751.85 g/mol
• Exact Mass: 752.22
• IUPAC Name: (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-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)[se]3)cc2)cc1
• InChI: InChI=1S/C42H44N2O4SSe/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)40-25-26-41(50-40)39-24-23-38(49-39)29-32(30-43)42(45)46/h11-26,29H,3-10,27-28H2,1-2H3,(H,45,46)/b32-29-
• InChIKey: NXEWRDRJIUUBLJ-OVXWJCGASA-N
• XLogP: 11.52
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.85
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 177411491) is (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

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

The canonical SMILES for (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-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)[se]3)cc2)cc1.

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

The InChIKey is NXEWRDRJIUUBLJ-OVXWJCGASA-N. The full InChI is InChI=1S/C42H44N2O4SSe/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)40-25-26-41(50-40)39-24-23-38(49-39)29-32(30-43)42(45)46/h11-26,29H,3-10,27-28H2,1-2H3,(H,45,46)/b32-29-.

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

(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 751.85 g/mol, XLogP of 11.52, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177411491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).