2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid

C21H15ClN2O3 — CID 118358443

IUPAC2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C21H15ClN2O3/c22-15-6-9-20(17(10-15)21(25)26)27-16-7-8-19-18(11-16)23-13-24(19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,25,26)
InChIKeyZPUAWXYBUUHBON-UHFFFAOYSA-N
MW378.82 g/mol
LogP5.23
Rot. Bonds5

About 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid

2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid (PubChem CID 118358443) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid
PubChem CID118358443
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C21H15ClN2O3/c22-15-6-9-20(17(10-15)21(25)26)27-16-7-8-19-18(11-16)23-13-24(19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,25,26)
InChIKeyZPUAWXYBUUHBON-UHFFFAOYSA-N
XLogP5.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid?
The IUPAC name of 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid (CID 118358443) is 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid.
What is the SMILES notation for 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid?
The canonical SMILES for 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Oc1ccc2c(c1)ncn2Cc1ccccc1.
What is the InChIKey of 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid?
The InChIKey is ZPUAWXYBUUHBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c22-15-6-9-20(17(10-15)21(25)26)27-16-7-8-19-18(11-16)23-13-24(19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,25,26).
What are the key properties of 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid?
2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid has a molecular weight of 378.82 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid is sourced from PubChem (CID 118358443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).