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

C21H14Cl2N2O3 — CID 68839327

IUPAC2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(Oc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N2O3/c1-11-2-5-14(10-15(11)22)28-19-7-4-12(8-16(19)23)20-24-17-6-3-13(21(26)27)9-18(17)25-20/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyGMXAOFIMFYRQBS-UHFFFAOYSA-N
MW413.26 g/mol
LogP6.34
Rot. Bonds4

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

2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 68839327) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID68839327
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(Oc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N2O3/c1-11-2-5-14(10-15(11)22)28-19-7-4-12(8-16(19)23)20-24-17-6-3-13(21(26)27)9-18(17)25-20/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyGMXAOFIMFYRQBS-UHFFFAOYSA-N
XLogP6.34
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68841961
[2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69372375
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
1-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 82303742
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
CID 10268363

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid (CID 68839327) is 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid is Cc1ccc(Oc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2Cl)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GMXAOFIMFYRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-11-2-5-14(10-15(11)22)28-19-7-4-12(8-16(19)23)20-24-17-6-3-13(21(26)27)9-18(17)25-20/h2-10H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 413.26 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 68839327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).