methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

C23H19ClN2O3 — CID 70903149

IUPACmethyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4cccc(C)c4)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C23H19ClN2O3/c1-13-5-4-6-15(9-13)18-11-20-21(12-19(18)24)26-23(25-20)29-16-8-7-14(2)17(10-16)22(27)28-3/h4-12H,1-3H3,(H,25,26)
InChIKeyWHQQBEUCOIZBFP-UHFFFAOYSA-N
MW406.87 g/mol
LogP6.08
Rot. Bonds4

About methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate

methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (PubChem CID 70903149) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
PubChem CID70903149
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Namemethyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3cc(-c4cccc(C)c4)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C23H19ClN2O3/c1-13-5-4-6-15(9-13)18-11-20-21(12-19(18)24)26-23(25-20)29-16-8-7-14(2)17(10-16)22(27)28-3/h4-12H,1-3H3,(H,25,26)
InChIKeyWHQQBEUCOIZBFP-UHFFFAOYSA-N
XLogP6.08
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate with MolForge

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Related Compounds

5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
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
CID 59267559
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
CID 59267494
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744
5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267632
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267575
N-(2-aminoethyl)-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzamide
CID 172580306
5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
CID 59267838
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 formate
CID 68659774

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate (CID 70903149) is methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is COC(=O)c1cc(Oc2nc3cc(-c4cccc(C)c4)c(Cl)cc3[nH]2)ccc1C.
What is the InChIKey of methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
The InChIKey is WHQQBEUCOIZBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-13-5-4-6-15(9-13)18-11-20-21(12-19(18)24)26-23(25-20)29-16-8-7-14(2)17(10-16)22(27)28-3/h4-12H,1-3H3,(H,25,26).
What are the key properties of methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate?
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate has a molecular weight of 406.87 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate is sourced from PubChem (CID 70903149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).