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

C27H24ClF3N2O6 — CID 59507379

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

2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid (PubChem CID 59507379) has the molecular formula C27H24ClF3N2O6 and a molecular weight of 564.94 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid
• PubChem CID: 59507379
• Molecular Formula: C27H24ClF3N2O6
• Molecular Weight: 564.94 g/mol
• Exact Mass: 564.13
• IUPAC Name: 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid
• SMILES: C[C@H](c1ccc(Oc2cccc(OCC(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N2O6/c1-15(26(37,27(29,30)31)16-7-10-22-23(11-16)33(3)25(36)32(22)2)20-9-8-19(13-21(20)28)39-18-6-4-5-17(12-18)38-14-24(34)35/h4-13,15,37H,14H2,1-3H3,(H,34,35)/t15-,26-/m1/s1
• InChIKey: BBVPMMXXMZYJHK-PVPMGCCUSA-N
• XLogP: 5.34
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.94
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid (CID 59507379) is 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid is C[C@H](c1ccc(Oc2cccc(OCC(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is BBVPMMXXMZYJHK-PVPMGCCUSA-N. The full InChI is InChI=1S/C27H24ClF3N2O6/c1-15(26(37,27(29,30)31)16-7-10-22-23(11-16)33(3)25(36)32(22)2)20-9-8-19(13-21(20)28)39-18-6-4-5-17(12-18)38-14-24(34)35/h4-13,15,37H,14H2,1-3H3,(H,34,35)/t15-,26-/m1/s1.

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

2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid has a molecular weight of 564.94 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenoxy]acetic acid is sourced from PubChem (CID 59507379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).