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

C26H22ClF3N2O4 — CID 66697257

IUPAC4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O4/c1-14(19-10-8-17(12-20(19)27)15-4-6-16(7-5-15)23(33)34)25(36,26(28,29)30)18-9-11-21-22(13-18)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)
InChIKeyWQZKSRYEMODLJT-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.45
Rot. Bonds5

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

4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (PubChem CID 66697257) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 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]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
PubChem CID66697257
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O4/c1-14(19-10-8-17(12-20(19)27)15-4-6-16(7-5-15)23(33)34)25(36,26(28,29)30)18-9-11-21-22(13-18)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)
InChIKeyWQZKSRYEMODLJT-UHFFFAOYSA-N
XLogP5.45
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]phenyl]benzoic 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]phenyl]benzoic acid (CID 66697257) is 4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic 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]phenyl]benzoic 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]phenyl]benzoic acid is CC(c1ccc(-c2ccc(C(=O)O)cc2)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]phenyl]benzoic acid?
The InChIKey is WQZKSRYEMODLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-14(19-10-8-17(12-20(19)27)15-4-6-16(7-5-15)23(33)34)25(36,26(28,29)30)18-9-11-21-22(13-18)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34).
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]phenyl]benzoic acid?
4-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid has a molecular weight of 518.92 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenyl]benzoic acid is sourced from PubChem (CID 66697257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).