2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide

C18H16BrN2O4- — CID 21293673

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
SMILESBr.COc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OC
InChIInChI=1S/C18H16N2O4.BrH/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;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H/p-1/b9-7+;
InChIKeyJOANDVGYEFAGAQ-BXTVWIJMSA-M
MW404.24 g/mol
LogP2.69
Rot. Bonds5

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide (PubChem CID 21293673) has the molecular formula C18H16BrN2O4- and a molecular weight of 404.24 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
PubChem CID21293673
Molecular FormulaC18H16BrN2O4-
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
SMILESBr.COc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OC
InChIInChI=1S/C18H16N2O4.BrH/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;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H/p-1/b9-7+;
InChIKeyJOANDVGYEFAGAQ-BXTVWIJMSA-M
XLogP2.69
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
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
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
1-acetyl-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzimidazole-4-carboxylate
CID 21293714
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide (CID 21293673) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide is Br.COc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide?
The InChIKey is JOANDVGYEFAGAQ-BXTVWIJMSA-M. The full InChI is InChI=1S/C18H16N2O4.BrH/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;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H/p-1/b9-7+;.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide has a molecular weight of 404.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide is sourced from PubChem (CID 21293673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).