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

C26H22ClF3N2O5 — CID 46927244

IUPAC4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O5/c1-14(19-10-9-18(13-20(19)27)37-17-7-4-15(5-8-17)23(33)34)25(36,26(28,29)30)16-6-11-21-22(12-16)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyLEBQZAMDYBHQRG-DLUDVSRJSA-N
MW534.92 g/mol
LogP5.57
Rot. Bonds6

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

4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 46927244) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID46927244
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Name4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O5/c1-14(19-10-9-18(13-20(19)27)37-17-7-4-15(5-8-17)23(33)34)25(36,26(28,29)30)16-6-11-21-22(12-16)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyLEBQZAMDYBHQRG-DLUDVSRJSA-N
XLogP5.57
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 46927244) is 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is C[C@H](c1ccc(Oc2ccc(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-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The InChIKey is LEBQZAMDYBHQRG-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-14(19-10-9-18(13-20(19)27)37-17-7-4-15(5-8-17)23(33)34)25(36,26(28,29)30)16-6-11-21-22(12-16)32(3)24(35)31(21)2/h4-14,36H,1-3H3,(H,33,34)/t14-,25-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 534.92 g/mol, XLogP of 5.57, 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-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 46927244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).