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

C38H39F3N2O5S — CID 118473180

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

2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 118473180) has the molecular formula C38H39F3N2O5S and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 118473180
• Molecular Formula: C38H39F3N2O5S
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.25
• IUPAC Name: 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cccc(/C=C/C(C)(C)C)c2)cc1
• InChI: InChI=1S/C38H39F3N2O5S/c1-25-22-31(38(39,40)41)14-17-33(25)28-12-15-32(16-13-28)43-36(45)34(30-7-5-6-26(23-30)18-19-37(2,3)4)24-27-8-10-29(11-9-27)35(44)42-20-21-49(46,47)48/h5-19,22-23,34H,20-21,24H2,1-4H3,(H,42,44)(H,43,45)(H,46,47,48)/b19-18+
• InChIKey: IVYBFYKVPWANRZ-VHEBQXMUSA-N
• XLogP: 8.32
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 118473180) is 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cccc(/C=C/C(C)(C)C)c2)cc1.

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

The InChIKey is IVYBFYKVPWANRZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C38H39F3N2O5S/c1-25-22-31(38(39,40)41)14-17-33(25)28-12-15-32(16-13-28)43-36(45)34(30-7-5-6-26(23-30)18-19-37(2,3)4)24-27-8-10-29(11-9-27)35(44)42-20-21-49(46,47)48/h5-19,22-23,34H,20-21,24H2,1-4H3,(H,42,44)(H,43,45)(H,46,47,48)/b19-18+.

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

2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 692.80 g/mol, XLogP of 8.32, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 118473180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).