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

C27H24ClF3N2O5 — CID 59507438

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

2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid (PubChem CID 59507438) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid
• PubChem CID: 59507438
• Molecular Formula: C27H24ClF3N2O5
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.13
• IUPAC Name: 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid
• SMILES: CC(c1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N2O5/c1-15(20-10-6-17(12-21(20)28)16-4-8-19(9-5-16)38-14-24(34)35)26(37,27(29,30)31)18-7-11-22-23(13-18)33(3)25(36)32(22)2/h4-13,15,37H,14H2,1-3H3,(H,34,35)
• InChIKey: LGHBIFFKDJONIP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid (CID 59507438) is 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid is CC(c1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is LGHBIFFKDJONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-15(20-10-6-17(12-21(20)28)16-4-8-19(9-5-16)38-14-24(34)35)26(37,27(29,30)31)18-7-11-22-23(13-18)33(3)25(36)32(22)2/h4-13,15,37H,14H2,1-3H3,(H,34,35).

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

2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid has a molecular weight of 548.95 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 59507438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).