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

C27H23Cl2F3N2O5 — CID 46927241

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

2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid (PubChem CID 46927241) has the molecular formula C27H23Cl2F3N2O5 and a molecular weight of 583.39 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
• PubChem CID: 46927241
• Molecular Formula: C27H23Cl2F3N2O5
• Molecular Weight: 583.39 g/mol
• Exact Mass: 582.09
• IUPAC Name: 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(CC(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C27H23Cl2F3N2O5/c1-14(26(38,27(30,31)32)16-5-9-22-23(11-16)34(3)25(37)33(22)2)19-8-7-18(13-21(19)29)39-17-6-4-15(10-24(35)36)20(28)12-17/h4-9,11-14,38H,10H2,1-3H3,(H,35,36)/t14-,26-/m1/s1
• InChIKey: UKHRHEXXVQURIB-IYJVBRSBSA-N
• XLogP: 6.16
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.39
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid (CID 46927241) is 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid is C[C@H](c1ccc(Oc2ccc(CC(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is UKHRHEXXVQURIB-IYJVBRSBSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O5/c1-14(26(38,27(30,31)32)16-5-9-22-23(11-16)34(3)25(37)33(22)2)19-8-7-18(13-21(19)29)39-17-6-4-15(10-24(35)36)20(28)12-17/h4-9,11-14,38H,10H2,1-3H3,(H,35,36)/t14-,26-/m1/s1.

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

2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid has a molecular weight of 583.39 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 46927241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).