6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid

C16H13ClN2O3 — CID 156890014

IUPAC6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)c3nc[nH]c3c2)c(Cl)c1
InChIInChI=1S/C16H13ClN2O3/c1-2-22-10-3-4-11(13(17)7-10)9-5-12(16(20)21)15-14(6-9)18-8-19-15/h3-8H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyYYGKJMRRTLCERP-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.98
Rot. Bonds4

About 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid

6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 156890014) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID156890014
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)c3nc[nH]c3c2)c(Cl)c1
InChIInChI=1S/C16H13ClN2O3/c1-2-22-10-3-4-11(13(17)7-10)9-5-12(16(20)21)15-14(6-9)18-8-19-15/h3-8H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyYYGKJMRRTLCERP-UHFFFAOYSA-N
XLogP3.98
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
CID 156889995
2-[4-[4-[(2-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 122182179
2-[4-[4-[(3-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 122182180
2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 122182181
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10294329
6-methyl-2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073795
6-methyl-2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073804
6-chloro-5-[4-(pyrimidin-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 89836988
6-methyl-2-(4-phenoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46947188
6-methyl-2-(4-pyridin-2-yloxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46947377
6-methyl-2-[4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073748
6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073750

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid (CID 156890014) is 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid is CCOc1ccc(-c2cc(C(=O)O)c3nc[nH]c3c2)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is YYGKJMRRTLCERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-2-22-10-3-4-11(13(17)7-10)9-5-12(16(20)21)15-14(6-9)18-8-19-15/h3-8H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid?
6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 316.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 156890014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).