2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride

C23H21Cl2N3O4 — CID 70420050

IUPAC2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
SMILESCOc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OCc1ccccn1.Cl.Cl
InChIInChI=1S/C23H19N3O4.2ClH/c1-29-19-10-8-15(13-20(19)30-14-16-5-2-3-12-24-16)9-11-21-25-18-7-4-6-17(23(27)28)22(18)26-21;;/h2-13H,14H2,1H3,(H,25,26)(H,27,28);2*1H
InChIKeyUXSMAEMHCNSOOQ-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.26
Rot. Bonds7

About 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride

2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride (PubChem CID 70420050) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
PubChem CID70420050
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
SMILESCOc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OCc1ccccn1.Cl.Cl
InChIInChI=1S/C23H19N3O4.2ClH/c1-29-19-10-8-15(13-20(19)30-14-16-5-2-3-12-24-16)9-11-21-25-18-7-4-6-17(23(27)28)22(18)26-21;;/h2-13H,14H2,1H3,(H,25,26)(H,27,28);2*1H
InChIKeyUXSMAEMHCNSOOQ-UHFFFAOYSA-N
XLogP5.26
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
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
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid
CID 70419392
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride (CID 70420050) is 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride is COc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OCc1ccccn1.Cl.Cl.
What is the InChIKey of 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride?
The InChIKey is UXSMAEMHCNSOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4.2ClH/c1-29-19-10-8-15(13-20(19)30-14-16-5-2-3-12-24-16)9-11-21-25-18-7-4-6-17(23(27)28)22(18)26-21;;/h2-13H,14H2,1H3,(H,25,26)(H,27,28);2*1H.
What are the key properties of 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride?
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride has a molecular weight of 474.34 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70420050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).