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

C22H18ClN3O3 — CID 10158333

IUPAC2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(C)ccc1Oc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1Cl
InChIInChI=1S/C22H18ClN3O3/c1-12-3-7-19(20(9-12)28-2)29-18-8-5-14(10-15(18)23)22-25-16-6-4-13(21(24)27)11-17(16)26-22/h3-11H,1-2H3,(H2,24,27)(H,25,26)
InChIKeyGCKIINJXIXPHKJ-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.09
Rot. Bonds5

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

2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10158333) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10158333
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(C)ccc1Oc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1Cl
InChIInChI=1S/C22H18ClN3O3/c1-12-3-7-19(20(9-12)28-2)29-18-8-5-14(10-15(18)23)22-25-16-6-4-13(21(24)27)11-17(16)26-22/h3-11H,1-2H3,(H2,24,27)(H,25,26)
InChIKeyGCKIINJXIXPHKJ-UHFFFAOYSA-N
XLogP5.09
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide (CID 10158333) is 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide is COc1cc(C)ccc1Oc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GCKIINJXIXPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-12-3-7-19(20(9-12)28-2)29-18-8-5-14(10-15(18)23)22-25-16-6-4-13(21(24)27)11-17(16)26-22/h3-11H,1-2H3,(H2,24,27)(H,25,26).
What are the key properties of 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide?
2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2-methoxy-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10158333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).