2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C27H31FN2O3 — CID 19741614

IUPAC2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1c(F)n(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H31FN2O3/c1-2-3-13-24-25(28)30(21-9-5-4-6-10-21)27(33)29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26(31)32/h7-8,11-12,14-17,21H,2-6,9-10,13,18H2,1H3,(H,31,32)
InChIKeyZZQOENQJJKGSPY-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.05
Rot. Bonds8

About 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19741614) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19741614
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1c(F)n(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H31FN2O3/c1-2-3-13-24-25(28)30(21-9-5-4-6-10-21)27(33)29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26(31)32/h7-8,11-12,14-17,21H,2-6,9-10,13,18H2,1H3,(H,31,32)
InChIKeyZZQOENQJJKGSPY-UHFFFAOYSA-N
XLogP6.05
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-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

Related Compounds

2-[4-[(3-cyclohexyl-4-methyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740525
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[(3-benzoyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741100
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740980
2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741512
2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91427399
2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563111
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-formyl-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740536
2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741083
2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741202
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19741614) is 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1c(F)n(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is ZZQOENQJJKGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-2-3-13-24-25(28)30(21-9-5-4-6-10-21)27(33)29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26(31)32/h7-8,11-12,14-17,21H,2-6,9-10,13,18H2,1H3,(H,31,32).
What are the key properties of 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 450.55 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).