2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid

C22H17ClN2O5 — CID 68841961

IUPAC2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Oc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2Cl)cc1OC
InChIInChI=1S/C22H17ClN2O5/c1-28-19-8-5-14(11-20(19)29-2)30-18-7-4-12(9-15(18)23)21-24-16-6-3-13(22(26)27)10-17(16)25-21/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyLUXOWQNHTKCBSZ-UHFFFAOYSA-N
MW424.84 g/mol
LogP5.39
Rot. Bonds6

About 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid

2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 68841961) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID68841961
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Oc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2Cl)cc1OC
InChIInChI=1S/C22H17ClN2O5/c1-28-19-8-5-14(11-20(19)29-2)30-18-7-4-12(9-15(18)23)21-24-16-6-3-13(22(26)27)10-17(16)25-21/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyLUXOWQNHTKCBSZ-UHFFFAOYSA-N
XLogP5.39
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.84
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68839327
[2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69372375
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
CID 42631062
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-(3-chloro-4-phenylmethoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110534777
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid (CID 68841961) is 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid is COc1ccc(Oc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2Cl)cc1OC.
What is the InChIKey of 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is LUXOWQNHTKCBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-28-19-8-5-14(11-20(19)29-2)30-18-7-4-12(9-15(18)23)21-24-16-6-3-13(22(26)27)10-17(16)25-21/h3-11H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 424.84 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 68841961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).