4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid

C17H16N2O4 — CID 94723431

IUPAC4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
SMILESCOc1cc2ncn(Cc3ccc(C(=O)O)cc3)c2cc1OC
InChIInChI=1S/C17H16N2O4/c1-22-15-7-13-14(8-16(15)23-2)19(10-18-13)9-11-3-5-12(6-4-11)17(20)21/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyVSOFPFFHNOLLAL-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.80
Rot. Bonds5

About 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid

4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 94723431) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
PubChem CID94723431
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
SMILESCOc1cc2ncn(Cc3ccc(C(=O)O)cc3)c2cc1OC
InChIInChI=1S/C17H16N2O4/c1-22-15-7-13-14(8-16(15)23-2)19(10-18-13)9-11-3-5-12(6-4-11)17(20)21/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyVSOFPFFHNOLLAL-UHFFFAOYSA-N
XLogP2.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 7749360
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
CID 155710935
1-[(4-chlorophenyl)methyl]-5,6-diethoxybenzimidazole;hydrochloride
CID 158090362
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
CID 73442218
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 62506051
3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167613466

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid (CID 94723431) is 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid is COc1cc2ncn(Cc3ccc(C(=O)O)cc3)c2cc1OC.
What is the InChIKey of 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is VSOFPFFHNOLLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-15-7-13-14(8-16(15)23-2)19(10-18-13)9-11-3-5-12(6-4-11)17(20)21/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid?
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 94723431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).