3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

C26H21Cl2F3N2O4 — CID 66697169

About 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (PubChem CID 66697169) has the molecular formula C26H21Cl2F3N2O4 and a molecular weight of 553.36 g/mol. Its IUPAC name is 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
• PubChem CID: 66697169
• Molecular Formula: C26H21Cl2F3N2O4
• Molecular Weight: 553.36 g/mol
• Exact Mass: 552.08
• IUPAC Name: 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
• SMILES: CC(c1ccc(-c2ccc(C(=O)O)cc2Cl)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H21Cl2F3N2O4/c1-13(17-7-4-14(10-19(17)27)18-8-5-15(23(34)35)11-20(18)28)25(37,26(29,30)31)16-6-9-21-22(12-16)33(3)24(36)32(21)2/h4-13,37H,1-3H3,(H,34,35)
• InChIKey: MAHACCHULUTKFR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.36
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

The IUPAC name of 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (CID 66697169) is 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

The canonical SMILES for 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is CC(c1ccc(-c2ccc(C(=O)O)cc2Cl)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

What is the InChIKey of 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

The InChIKey is MAHACCHULUTKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O4/c1-13(17-7-4-14(10-19(17)27)18-8-5-15(23(34)35)11-20(18)28)25(37,26(29,30)31)16-6-9-21-22(12-16)33(3)24(36)32(21)2/h4-13,37H,1-3H3,(H,34,35).

What are the key properties of 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid has a molecular weight of 553.36 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 66697169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).