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

C29H27ClN2O5 — CID 19434460

IUPAC2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H27ClN2O5/c1-2-3-12-26-31-27(30)24(18-37-25-11-7-6-10-23(25)29(35)36)32(26)17-19-13-15-20(16-14-19)21-8-4-5-9-22(21)28(33)34/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyOVGKSSQTEYCBHA-UHFFFAOYSA-N
MW519.00 g/mol
LogP6.57
Rot. Bonds11

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

2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19434460) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19434460
Molecular FormulaC29H27ClN2O5
Molecular Weight519.00 g/mol
Exact Mass518.16
IUPAC Name2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H27ClN2O5/c1-2-3-12-26-31-27(30)24(18-37-25-11-7-6-10-23(25)29(35)36)32(26)17-19-13-15-20(16-14-19)21-8-4-5-9-22(21)28(33)34/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyOVGKSSQTEYCBHA-UHFFFAOYSA-N
XLogP6.57
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-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-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19434460) is 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(COc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OVGKSSQTEYCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-2-3-12-26-31-27(30)24(18-37-25-11-7-6-10-23(25)29(35)36)32(26)17-19-13-15-20(16-14-19)21-8-4-5-9-22(21)28(33)34/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 519.00 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-[(2-carboxyphenoxy)methyl]-4-chloroimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19434460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).