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

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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).