2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid

C24H25ClN2O4 — CID 15698055

IUPAC2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H25ClN2O4/c1-3-4-9-22-26-23(25)21(15-31-16(2)28)27(22)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)
InChIKeyASBBZPNAKJNANA-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.36
Rot. Bonds9

About 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15698055) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15698055
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H25ClN2O4/c1-3-4-9-22-26-23(25)21(15-31-16(2)28)27(22)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)
InChIKeyASBBZPNAKJNANA-UHFFFAOYSA-N
XLogP5.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15698055) is 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ASBBZPNAKJNANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-3-4-9-22-26-23(25)21(15-31-16(2)28)27(22)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 440.93 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15698055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).