2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid

C21H21ClN2O2 — CID 10474222

IUPAC2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid
SMILESCCCCc1ncc(-c2ccccc2C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-2-3-12-20-23-13-19(16-9-5-6-10-17(16)21(25)26)24(20)14-15-8-4-7-11-18(15)22/h4-11,13H,2-3,12,14H2,1H3,(H,25,26)
InChIKeyFQDCWCDFUBKYFP-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.29
Rot. Bonds7

About 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid

2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid (PubChem CID 10474222) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid
PubChem CID10474222
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid
SMILESCCCCc1ncc(-c2ccccc2C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-2-3-12-20-23-13-19(16-9-5-6-10-17(16)21(25)26)24(20)14-15-8-4-7-11-18(15)22/h4-11,13H,2-3,12,14H2,1H3,(H,25,26)
InChIKeyFQDCWCDFUBKYFP-UHFFFAOYSA-N
XLogP5.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid?
The IUPAC name of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid (CID 10474222) is 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid?
The canonical SMILES for 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid is CCCCc1ncc(-c2ccccc2C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid?
The InChIKey is FQDCWCDFUBKYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-2-3-12-20-23-13-19(16-9-5-6-10-17(16)21(25)26)24(20)14-15-8-4-7-11-18(15)22/h4-11,13H,2-3,12,14H2,1H3,(H,25,26).
What are the key properties of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid?
2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid has a molecular weight of 368.86 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid is sourced from PubChem (CID 10474222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).