2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid

C18H15BrN2O4 — CID 167970291

IUPAC2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESC=CCOc1c(Br)cc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-3-6-25-16-12(19)7-11(9-15(16)24-2)17-20-13-5-4-10(18(22)23)8-14(13)21-17/h3-5,7-9H,1,6H2,2H3,(H,20,21)(H,22,23)
InChIKeyVEHXYCQQYGGQQE-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.26
Rot. Bonds6

About 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid

2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 167970291) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID167970291
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESC=CCOc1c(Br)cc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-3-6-25-16-12(19)7-11(9-15(16)24-2)17-20-13-5-4-10(18(22)23)8-14(13)21-17/h3-5,7-9H,1,6H2,2H3,(H,20,21)(H,22,23)
InChIKeyVEHXYCQQYGGQQE-UHFFFAOYSA-N
XLogP4.26
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 19224692
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 135402375
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid (CID 167970291) is 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid is C=CCOc1c(Br)cc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is VEHXYCQQYGGQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-3-6-25-16-12(19)7-11(9-15(16)24-2)17-20-13-5-4-10(18(22)23)8-14(13)21-17/h3-5,7-9H,1,6H2,2H3,(H,20,21)(H,22,23).
What are the key properties of 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 403.23 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167970291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).