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

C27H24ClF3N2O6 — CID 46927243

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

4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid (PubChem CID 46927243) has the molecular formula C27H24ClF3N2O6 and a molecular weight of 564.94 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
• PubChem CID: 46927243
• Molecular Formula: C27H24ClF3N2O6
• Molecular Weight: 564.94 g/mol
• Exact Mass: 564.13
• IUPAC Name: 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
• SMILES: COc1cc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)n(C)c(=O)n4C)C(F)(F)F)c(Cl)c2)ccc1C(=O)O
• InChI: InChI=1S/C27H24ClF3N2O6/c1-14(26(37,27(29,30)31)15-5-10-21-22(11-15)33(3)25(36)32(21)2)18-8-6-16(12-20(18)28)39-17-7-9-19(24(34)35)23(13-17)38-4/h5-14,37H,1-4H3,(H,34,35)/t14-,26-/m1/s1
• InChIKey: RPLNIQXOQRTVFT-IYJVBRSBSA-N
• XLogP: 5.58
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.94
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid (CID 46927243) is 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid is COc1cc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)n(C)c(=O)n4C)C(F)(F)F)c(Cl)c2)ccc1C(=O)O.

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

The InChIKey is RPLNIQXOQRTVFT-IYJVBRSBSA-N. The full InChI is InChI=1S/C27H24ClF3N2O6/c1-14(26(37,27(29,30)31)15-5-10-21-22(11-15)33(3)25(36)32(21)2)18-8-6-16(12-20(18)28)39-17-7-9-19(24(34)35)23(13-17)38-4/h5-14,37H,1-4H3,(H,34,35)/t14-,26-/m1/s1.

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

4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid has a molecular weight of 564.94 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid is sourced from PubChem (CID 46927243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).