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

C30H34F2N2O4 — CID 19739989

IUPAC2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(C(F)F)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H34F2N2O4/c1-2-3-13-25-27(28(31)32)34(26(35)18-20-9-5-4-6-10-20)30(38)33(25)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)29(36)37/h7-8,11-12,14-17,20,28H,2-6,9-10,13,18-19H2,1H3,(H,36,37)
InChIKeyCBAVVXIHLPCMBL-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.95
Rot. Bonds10

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

2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19739989) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19739989
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(C(F)F)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H34F2N2O4/c1-2-3-13-25-27(28(31)32)34(26(35)18-20-9-5-4-6-10-20)30(38)33(25)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)29(36)37/h7-8,11-12,14-17,20,28H,2-6,9-10,13,18-19H2,1H3,(H,36,37)
InChIKeyCBAVVXIHLPCMBL-UHFFFAOYSA-N
XLogP6.95
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19739989) is 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1c(C(F)F)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CBAVVXIHLPCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-2-3-13-25-27(28(31)32)34(26(35)18-20-9-5-4-6-10-20)30(38)33(25)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)29(36)37/h7-8,11-12,14-17,20,28H,2-6,9-10,13,18-19H2,1H3,(H,36,37).
What are the key properties of 2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 524.61 g/mol, XLogP of 6.95, 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-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19739989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).