methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate

C19H17N3O3 — CID 171475541

IUPACmethyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate
SMILESCOC(=O)c1cc(C#N)c(C(C)O)c(-c2ccc3nc(C)[nH]c3c2)c1
InChIInChI=1S/C19H17N3O3/c1-10(23)18-14(9-20)6-13(19(24)25-3)7-15(18)12-4-5-16-17(8-12)22-11(2)21-16/h4-8,10,23H,1-3H3,(H,21,22)
InChIKeyFDIBORIKQYBQGG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate

methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate (PubChem CID 171475541) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate
PubChem CID171475541
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namemethyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate
SMILESCOC(=O)c1cc(C#N)c(C(C)O)c(-c2ccc3nc(C)[nH]c3c2)c1
InChIInChI=1S/C19H17N3O3/c1-10(23)18-14(9-20)6-13(19(24)25-3)7-15(18)12-4-5-16-17(8-12)22-11(2)21-16/h4-8,10,23H,1-3H3,(H,21,22)
InChIKeyFDIBORIKQYBQGG-UHFFFAOYSA-N
XLogP3.25
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide
CID 171064594
methyl 4-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-2-carboxylate
CID 116901274
methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 116843263
4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid
CID 171064454
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
1-(2-methyl-3H-benzimidazole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920882
3-fluoro-4-hydroxy-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide
CID 171064473
2-(methylamino)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 82493358
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile
CID 123166486
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate?
The IUPAC name of methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate (CID 171475541) is methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate?
The canonical SMILES for methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate is COC(=O)c1cc(C#N)c(C(C)O)c(-c2ccc3nc(C)[nH]c3c2)c1.
What is the InChIKey of methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate?
The InChIKey is FDIBORIKQYBQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-10(23)18-14(9-20)6-13(19(24)25-3)7-15(18)12-4-5-16-17(8-12)22-11(2)21-16/h4-8,10,23H,1-3H3,(H,21,22).
What are the key properties of methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate?
methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate has a molecular weight of 335.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(1-hydroxyethyl)-5-(2-methyl-3H-benzimidazol-5-yl)benzoate is sourced from PubChem (CID 171475541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).