2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H26ClN3O3 — CID 86580084

IUPAC2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)
InChIKeyCTTJHLOYHQRQKO-UHFFFAOYSA-N
MW463.97 g/mol
LogP6.50
Rot. Bonds5

About 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86580084) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86580084
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)
InChIKeyCTTJHLOYHQRQKO-UHFFFAOYSA-N
XLogP6.50
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2s)-Tert-Butoxy[6-(5-Chloro-1h-Benzimidazol-2-Yl)-2,5-Dimethyl-4-Phenylpyridin-3-Yl]ethanoic Acid
CID 74983344
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid
CID 129907802
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 135460462
2-[1-(6-chloro-1H-benzimidazol-2-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 145999094
(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155523054
(2S)-2-tert-butoxy-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethyl-1-piperidyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridyl]acetic acid
CID 126572259
(2S)-2-tert-butoxy-2-[6-(5-chloro-1H-benzimidazol-2-yl)-4-(4-chloro-2-fluoro-phenyl)-2,5-dimethyl-3-pyridyl]acetic acid
CID 49804786
[1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 59682299
[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 87219548
2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752273
(2S)-2-[4-(4-bromophenyl)-6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 49765095
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid
CID 49802774

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86580084) is 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CTTJHLOYHQRQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 463.97 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86580084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).