2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid

C47H42N4O3S — CID 142735240

About 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 142735240) has the molecular formula C47H42N4O3S and a molecular weight of 742.95 g/mol. Its IUPAC name is 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 142735240
• Molecular Formula: C47H42N4O3S
• Molecular Weight: 742.95 g/mol
• Exact Mass: 742.30
• IUPAC Name: 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCCCCCOc1ccc(C2CC(c3ccc(C=C(C#N)C(=O)O)s3)=NN2c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C47H42N4O3S/c1-2-3-4-11-30-54-42-26-20-36(21-27-42)45-32-44(46-29-28-43(55-46)31-37(33-48)47(52)53)49-51(45)41-24-18-35(19-25-41)34-16-22-40(23-17-34)50(38-12-7-5-8-13-38)39-14-9-6-10-15-39/h5-10,12-29,31,45H,2-4,11,30,32H2,1H3,(H,52,53)
• InChIKey: SURHUQVONNFPMJ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 89.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.95
LogP ≤ 5	12.19
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-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 142735240) is 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

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

The canonical SMILES for 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(C2CC(c3ccc(C=C(C#N)C(=O)O)s3)=NN2c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

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

The InChIKey is SURHUQVONNFPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O3S/c1-2-3-4-11-30-54-42-26-20-36(21-27-42)45-32-44(46-29-28-43(55-46)31-37(33-48)47(52)53)49-51(45)41-24-18-35(19-25-41)34-16-22-40(23-17-34)50(38-12-7-5-8-13-38)39-14-9-6-10-15-39/h5-10,12-29,31,45H,2-4,11,30,32H2,1H3,(H,52,53).

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

2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 742.95 g/mol, XLogP of 12.19, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 142735240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).