3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid

C19H19ClN2O2 — CID 3072206

IUPAC3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid
SMILESCc1ccc(Cc2nc3cc(Cl)ccc3n2C(C)CC(=O)O)cc1
InChIInChI=1S/C19H19ClN2O2/c1-12-3-5-14(6-4-12)10-18-21-16-11-15(20)7-8-17(16)22(18)13(2)9-19(23)24/h3-8,11,13H,9-10H2,1-2H3,(H,23,24)
InChIKeyGGFDXYZTXQPHDY-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.62
Rot. Bonds5

About 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid

3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid (PubChem CID 3072206) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid
PubChem CID3072206
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid
SMILESCc1ccc(Cc2nc3cc(Cl)ccc3n2C(C)CC(=O)O)cc1
InChIInChI=1S/C19H19ClN2O2/c1-12-3-5-14(6-4-12)10-18-21-16-11-15(20)7-8-17(16)22(18)13(2)9-19(23)24/h3-8,11,13H,9-10H2,1-2H3,(H,23,24)
InChIKeyGGFDXYZTXQPHDY-UHFFFAOYSA-N
XLogP4.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid (CID 3072206) is 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid is Cc1ccc(Cc2nc3cc(Cl)ccc3n2C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid?
The InChIKey is GGFDXYZTXQPHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-12-3-5-14(6-4-12)10-18-21-16-11-15(20)7-8-17(16)22(18)13(2)9-19(23)24/h3-8,11,13H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid?
3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 342.83 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 3072206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).