2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid

C17H16N2O4 — CID 46984084

IUPAC2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOCc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1OC
InChIInChI=1S/C17H16N2O4/c1-22-9-12-7-10(4-6-15(12)23-2)16-18-13-5-3-11(17(20)21)8-14(13)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLNYHOAHBLXAQJB-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 46984084) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID46984084
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOCc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1OC
InChIInChI=1S/C17H16N2O4/c1-22-9-12-7-10(4-6-15(12)23-2)16-18-13-5-3-11(17(20)21)8-14(13)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLNYHOAHBLXAQJB-UHFFFAOYSA-N
XLogP3.08
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68841961
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 70493239
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
methyl 2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3H-benzimidazole-5-carboxylate
CID 91902866

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid (CID 46984084) is 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid is COCc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1OC.
What is the InChIKey of 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is LNYHOAHBLXAQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-9-12-7-10(4-6-15(12)23-2)16-18-13-5-3-11(17(20)21)8-14(13)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46984084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).