5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C28H21ClN2O4 — CID 59267460

IUPAC5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H21ClN2O4/c1-16-3-10-21(13-22(16)27(32)33)35-28-30-25-14-23(24(29)15-26(25)31-28)19-6-4-17(5-7-19)18-8-11-20(34-2)12-9-18/h3-15H,1-2H3,(H,30,31)(H,32,33)
InChIKeyYGOBVKILENNZDR-UHFFFAOYSA-N
MW484.94 g/mol
LogP7.36
Rot. Bonds6

About 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267460) has the molecular formula C28H21ClN2O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267460
Molecular FormulaC28H21ClN2O4
Molecular Weight484.94 g/mol
Exact Mass484.12
IUPAC Name5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H21ClN2O4/c1-16-3-10-21(13-22(16)27(32)33)35-28-30-25-14-23(24(29)15-26(25)31-28)19-6-4-17(5-7-19)18-8-11-20(34-2)12-9-18/h3-15H,1-2H3,(H,30,31)(H,32,33)
InChIKeyYGOBVKILENNZDR-UHFFFAOYSA-N
XLogP7.36
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267575
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
CID 59267494
5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
CID 59267838
2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate
CID 87533447
5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638757
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267559
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 70903149
dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate
CID 59267462
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate
CID 68659774

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267460) is 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is COc1ccc(-c2ccc(-c3cc4nc(Oc5ccc(C)c(C(=O)O)c5)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is YGOBVKILENNZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4/c1-16-3-10-21(13-22(16)27(32)33)35-28-30-25-14-23(24(29)15-26(25)31-28)19-6-4-17(5-7-19)18-8-11-20(34-2)12-9-18/h3-15H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 484.94 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).