3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid

C18H17ClN2O3 — CID 45380989

IUPAC3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid
SMILESCOc1ccc2nc(CC(CC(=O)O)c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C18H17ClN2O3/c1-24-14-6-7-15-16(10-14)21-17(20-15)8-12(9-18(22)23)11-2-4-13(19)5-3-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyQTMRMRURIQFHFC-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.03
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid

3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid (PubChem CID 45380989) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid
PubChem CID45380989
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid
SMILESCOc1ccc2nc(CC(CC(=O)O)c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C18H17ClN2O3/c1-24-14-6-7-15-16(10-14)21-17(20-15)8-12(9-18(22)23)11-2-4-13(19)5-3-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyQTMRMRURIQFHFC-UHFFFAOYSA-N
XLogP4.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid (CID 45380989) is 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid is COc1ccc2nc(CC(CC(=O)O)c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid?
The InChIKey is QTMRMRURIQFHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-24-14-6-7-15-16(10-14)21-17(20-15)8-12(9-18(22)23)11-2-4-13(19)5-3-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid?
3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid has a molecular weight of 344.80 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(6-methoxy-1H-benzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 45380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).