4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C41H53NO6S — CID 148852449

About 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 148852449) has the molecular formula C41H53NO6S and a molecular weight of 687.94 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 148852449
• Molecular Formula: C41H53NO6S
• Molecular Weight: 687.94 g/mol
• Exact Mass: 687.36
• IUPAC Name: 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: CC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OC3CCC(C(C)(C)C)CC3)cc2)cc1
• InChI: InChI=1S/C41H53NO6S/c1-40(2,3)26-25-29-9-13-31(14-10-29)37(28-30-11-15-32(16-12-30)38(43)8-7-27-49(45,46)47)39(44)42-34-19-23-36(24-20-34)48-35-21-17-33(18-22-35)41(4,5)6/h9-16,19-20,23-26,33,35,37H,7-8,17-18,21-22,27-28H2,1-6H3,(H,42,44)(H,45,46,47)/b26-25+
• InChIKey: OXSJRKTVDPXFGW-OCEACIFDSA-N
• XLogP: 9.55
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.94
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 148852449) is 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is CC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OC3CCC(C(C)(C)C)CC3)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is OXSJRKTVDPXFGW-OCEACIFDSA-N. The full InChI is InChI=1S/C41H53NO6S/c1-40(2,3)26-25-29-9-13-31(14-10-29)37(28-30-11-15-32(16-12-30)38(43)8-7-27-49(45,46)47)39(44)42-34-19-23-36(24-20-34)48-35-21-17-33(18-22-35)41(4,5)6/h9-16,19-20,23-26,33,35,37H,7-8,17-18,21-22,27-28H2,1-6H3,(H,42,44)(H,45,46,47)/b26-25+.

What are the key properties of 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 687.94 g/mol, XLogP of 9.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 148852449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).