5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid

C24H16ClN3O3 — CID 59267494

IUPAC5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4cnc5ccccc5c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H16ClN3O3/c1-13-6-7-16(9-17(13)23(29)30)31-24-27-21-10-18(19(25)11-22(21)28-24)15-8-14-4-2-3-5-20(14)26-12-15/h2-12H,1H3,(H,27,28)(H,29,30)
InChIKeyRBSSAICWEQJSPA-UHFFFAOYSA-N
MW429.86 g/mol
LogP6.23
Rot. Bonds4

About 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid

5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid (PubChem CID 59267494) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
PubChem CID59267494
Molecular FormulaC24H16ClN3O3
Molecular Weight429.86 g/mol
Exact Mass429.09
IUPAC Name5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4cnc5ccccc5c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H16ClN3O3/c1-13-6-7-16(9-17(13)23(29)30)31-24-27-21-10-18(19(25)11-22(21)28-24)15-8-14-4-2-3-5-20(14)26-12-15/h2-12H,1H3,(H,27,28)(H,29,30)
InChIKeyRBSSAICWEQJSPA-UHFFFAOYSA-N
XLogP6.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903163
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267559
5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
CID 59267838
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267575
5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid
CID 161056568
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate
CID 68659774
2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate
CID 87533447
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 70903149
5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
CID 68659484

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid (CID 59267494) is 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4cnc5ccccc5c4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid?
The InChIKey is RBSSAICWEQJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3/c1-13-6-7-16(9-17(13)23(29)30)31-24-27-21-10-18(19(25)11-22(21)28-24)15-8-14-4-2-3-5-20(14)26-12-15/h2-12H,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid?
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid has a molecular weight of 429.86 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).