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

C26H22ClF3N2O5 — CID 59507409

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

2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 59507409) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
• PubChem CID: 59507409
• Molecular Formula: C26H22ClF3N2O5
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
• SMILES: C[C@H](c1ccc(Oc2ccccc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H22ClF3N2O5/c1-14(17-10-9-16(13-19(17)27)37-22-7-5-4-6-18(22)23(33)34)25(36,26(28,29)30)15-8-11-20-21(12-15)32(3)24(35)31(20)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1
• InChIKey: ZRHUIPOUOTYAQJ-DLUDVSRJSA-N
• XLogP: 5.57
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 59507409) is 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

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

The canonical SMILES for 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is C[C@H](c1ccc(Oc2ccccc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is ZRHUIPOUOTYAQJ-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-14(17-10-9-16(13-19(17)27)37-22-7-5-4-6-18(22)23(33)34)25(36,26(28,29)30)15-8-11-20-21(12-15)32(3)24(35)31(20)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1.

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

2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 534.92 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 59507409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).