2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid

C19H20N2O7S — CID 173403529

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
SMILESCOc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C18H16N2O4.CH4O3S/c1-23-14-8-6-11(10-15(14)24-2)7-9-16-19-13-5-3-4-12(18(21)22)17(13)20-16;1-5(2,3)4/h3-10H,1-2H3,(H,19,20)(H,21,22);1H3,(H,2,3,4)
InChIKeyXQECSKOEINEHLA-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid

2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid (PubChem CID 173403529) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
PubChem CID173403529
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
SMILESCOc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C18H16N2O4.CH4O3S/c1-23-14-8-6-11(10-15(14)24-2)7-9-16-19-13-5-3-4-12(18(21)22)17(13)20-16;1-5(2,3)4/h3-10H,1-2H3,(H,19,20)(H,21,22);1H3,(H,2,3,4)
InChIKeyXQECSKOEINEHLA-UHFFFAOYSA-N
XLogP2.95
TPSA138.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid (CID 173403529) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid is COc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OC.CS(=O)(=O)O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid?
The InChIKey is XQECSKOEINEHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.CH4O3S/c1-23-14-8-6-11(10-15(14)24-2)7-9-16-19-13-5-3-4-12(18(21)22)17(13)20-16;1-5(2,3)4/h3-10H,1-2H3,(H,19,20)(H,21,22);1H3,(H,2,3,4).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid has a molecular weight of 420.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 173403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).