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

C26H21ClF4N2O5 — CID 59507421

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

4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid (PubChem CID 59507421) has the molecular formula C26H21ClF4N2O5 and a molecular weight of 552.91 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid
• PubChem CID: 59507421
• Molecular Formula: C26H21ClF4N2O5
• Molecular Weight: 552.91 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid
• SMILES: CC(c1ccc(Oc2ccc(C(=O)O)cc2F)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H21ClF4N2O5/c1-13(17-7-6-16(12-18(17)27)38-22-9-4-14(23(34)35)10-19(22)28)25(37,26(29,30)31)15-5-8-20-21(11-15)33(3)24(36)32(20)2/h4-13,37H,1-3H3,(H,34,35)
• InChIKey: XSYIRQZQIUFIKR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid (CID 59507421) is 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid.

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

The canonical SMILES for 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid is CC(c1ccc(Oc2ccc(C(=O)O)cc2F)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is XSYIRQZQIUFIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N2O5/c1-13(17-7-6-16(12-18(17)27)38-22-9-4-14(23(34)35)10-19(22)28)25(37,26(29,30)31)15-5-8-20-21(11-15)33(3)24(36)32(20)2/h4-13,37H,1-3H3,(H,34,35).

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

4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid has a molecular weight of 552.91 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 59507421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).