methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate

C17H16N2O3 — CID 91902839

IUPACmethyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOc1cccc(-c2nc3ccc(C(=O)OC)cc3[nH]2)c1
InChIInChI=1S/C17H16N2O3/c1-3-22-13-6-4-5-11(9-13)16-18-14-8-7-12(17(20)21-2)10-15(14)19-16/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyOACPXLXUKANQRY-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.42
Rot. Bonds4

About methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate

methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91902839) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91902839
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOc1cccc(-c2nc3ccc(C(=O)OC)cc3[nH]2)c1
InChIInChI=1S/C17H16N2O3/c1-3-22-13-6-4-5-11(9-13)16-18-14-8-7-12(17(20)21-2)10-15(14)19-16/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyOACPXLXUKANQRY-UHFFFAOYSA-N
XLogP3.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
CID 100957972
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 91902839) is methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate is CCOc1cccc(-c2nc3ccc(C(=O)OC)cc3[nH]2)c1.
What is the InChIKey of methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is OACPXLXUKANQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-22-13-6-4-5-11(9-13)16-18-14-8-7-12(17(20)21-2)10-15(14)19-16/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91902839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).