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

C21H16ClN3O2 — CID 10177646

IUPAC2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(Oc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1Cl
InChIInChI=1S/C21H16ClN3O2/c1-12-2-6-16(11-17(12)22)27-15-7-3-13(4-8-15)21-24-18-9-5-14(20(23)26)10-19(18)25-21/h2-11H,1H3,(H2,23,26)(H,24,25)
InChIKeyOWOPCMLGEOLRDH-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.08
Rot. Bonds4

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

2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10177646) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10177646
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(Oc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1Cl
InChIInChI=1S/C21H16ClN3O2/c1-12-2-6-16(11-17(12)22)27-15-7-3-13(4-8-15)21-24-18-9-5-14(20(23)26)10-19(18)25-21/h2-11H,1H3,(H2,23,26)(H,24,25)
InChIKeyOWOPCMLGEOLRDH-UHFFFAOYSA-N
XLogP5.08
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide (CID 10177646) is 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide is Cc1ccc(Oc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1Cl.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is OWOPCMLGEOLRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-12-2-6-16(11-17(12)22)27-15-7-3-13(4-8-15)21-24-18-9-5-14(20(23)26)10-19(18)25-21/h2-11H,1H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10177646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).