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

C30H35FN2O4 — CID 19739991

IUPAC2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(CF)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H35FN2O4/c1-2-3-13-26-27(19-31)33(28(34)18-21-9-5-4-6-10-21)30(37)32(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29(35)36/h7-8,11-12,14-17,21H,2-6,9-10,13,18-20H2,1H3,(H,35,36)
InChIKeyDICMMTMJZYMZGM-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.49
Rot. Bonds10

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

2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19739991) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19739991
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(CF)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H35FN2O4/c1-2-3-13-26-27(19-31)33(28(34)18-21-9-5-4-6-10-21)30(37)32(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29(35)36/h7-8,11-12,14-17,21H,2-6,9-10,13,18-20H2,1H3,(H,35,36)
InChIKeyDICMMTMJZYMZGM-UHFFFAOYSA-N
XLogP6.49
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-formyl-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740536
2-[4-[[3-benzoyl-5-butyl-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740119
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740683
2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741614
2-[4-[[1-(2-cyclohexylacetyl)-3-octyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91602828
2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741083
2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351
2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741202
4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740016
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[[5-butyl-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19739991) is 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1c(CF)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DICMMTMJZYMZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-2-3-13-26-27(19-31)33(28(34)18-21-9-5-4-6-10-21)30(37)32(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29(35)36/h7-8,11-12,14-17,21H,2-6,9-10,13,18-20H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 506.62 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19739991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).