2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C38H38ClF3N2O6S — CID 88867370

About 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867370) has the molecular formula C38H38ClF3N2O6S and a molecular weight of 743.24 g/mol. Its IUPAC name is 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867370
• Molecular Formula: C38H38ClF3N2O6S
• Molecular Weight: 743.24 g/mol
• Exact Mass: 742.21
• IUPAC Name: 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(Cl)ccc1-c1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)ccc1OC(F)(F)F
• InChI: InChI=1S/C38H38ClF3N2O6S/c1-24-21-29(39)13-15-31(24)33-23-30(14-16-34(33)50-38(40,41)42)44-36(46)32(27-9-5-25(6-10-27)17-18-37(2,3)4)22-26-7-11-28(12-8-26)35(45)43-19-20-51(47,48)49/h5-18,21,23,32H,19-20,22H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)/b18-17+
• InChIKey: FLBUNJLQVORPIR-ISLYRVAYSA-N
• XLogP: 8.86
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.24
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
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 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867370) is 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(Cl)ccc1-c1cc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)ccc1OC(F)(F)F.

What is the InChIKey of 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is FLBUNJLQVORPIR-ISLYRVAYSA-N. The full InChI is InChI=1S/C38H38ClF3N2O6S/c1-24-21-29(39)13-15-31(24)33-23-30(14-16-34(33)50-38(40,41)42)44-36(46)32(27-9-5-25(6-10-27)17-18-37(2,3)4)22-26-7-11-28(12-8-26)35(45)43-19-20-51(47,48)49/h5-18,21,23,32H,19-20,22H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)/b18-17+.

What are the key properties of 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 743.24 g/mol, XLogP of 8.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[3-(4-chloro-2-methylphenyl)-4-(trifluoromethoxy)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).