4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C38H40F3NO6S — CID 152784636

About 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 152784636) has the molecular formula C38H40F3NO6S and a molecular weight of 695.80 g/mol. Its IUPAC name is 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 152784636
• Molecular Formula: C38H40F3NO6S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.25
• IUPAC Name: 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(OCC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C38H40F3NO6S/c1-25-22-30(38(39,40)41)15-20-33(25)27-11-16-31(17-12-27)42-36(44)34(28-13-18-32(19-14-28)48-24-37(2,3)4)23-26-7-9-29(10-8-26)35(43)6-5-21-49(45,46)47/h7-20,22,34H,5-6,21,23-24H2,1-4H3,(H,42,44)(H,45,46,47)
• InChIKey: RUMNEHKLDSHAEJ-UHFFFAOYSA-N
• XLogP: 8.92
• 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	695.80
LogP ≤ 5	8.92
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-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 152784636) is 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(OCC(C)(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is RUMNEHKLDSHAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3NO6S/c1-25-22-30(38(39,40)41)15-20-33(25)27-11-16-31(17-12-27)42-36(44)34(28-13-18-32(19-14-28)48-24-37(2,3)4)23-26-7-9-29(10-8-26)35(43)6-5-21-49(45,46)47/h7-20,22,34H,5-6,21,23-24H2,1-4H3,(H,42,44)(H,45,46,47).

What are the key properties of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 695.80 g/mol, XLogP of 8.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 152784636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).