2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid

C23H19BrN2O3 — CID 45269389

IUPAC2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(CCn2c(-c3cccc(Br)c3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C23H19BrN2O3/c1-29-19-8-5-15(6-9-19)11-12-26-21-10-7-17(23(27)28)14-20(21)25-22(26)16-3-2-4-18(24)13-16/h2-10,13-14H,11-12H2,1H3,(H,27,28)
InChIKeyCKAOVHNURKLBGP-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.42
Rot. Bonds6

About 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid

2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 45269389) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID45269389
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(CCn2c(-c3cccc(Br)c3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C23H19BrN2O3/c1-29-19-8-5-15(6-9-19)11-12-26-21-10-7-17(23(27)28)14-20(21)25-22(26)16-3-2-4-18(24)13-16/h2-10,13-14H,11-12H2,1H3,(H,27,28)
InChIKeyCKAOVHNURKLBGP-UHFFFAOYSA-N
XLogP5.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid (CID 45269389) is 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid is COc1ccc(CCn2c(-c3cccc(Br)c3)nc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is CKAOVHNURKLBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-29-19-8-5-15(6-9-19)11-12-26-21-10-7-17(23(27)28)14-20(21)25-22(26)16-3-2-4-18(24)13-16/h2-10,13-14H,11-12H2,1H3,(H,27,28).
What are the key properties of 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 451.32 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 45269389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).