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

C29H36N2O3 — CID 19740980

IUPAC2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C1CCCCC1
InChIInChI=1S/C29H36N2O3/c1-20(2)13-18-27-21(3)31(24-9-5-4-6-10-24)29(34)30(27)19-22-14-16-23(17-15-22)25-11-7-8-12-26(25)28(32)33/h7-8,11-12,14-17,20,24H,4-6,9-10,13,18-19H2,1-3H3,(H,32,33)
InChIKeyMBCKDPBVCNJNIY-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.47
Rot. Bonds8

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

2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740980) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19740980
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C1CCCCC1
InChIInChI=1S/C29H36N2O3/c1-20(2)13-18-27-21(3)31(24-9-5-4-6-10-24)29(34)30(27)19-22-14-16-23(17-15-22)25-11-7-8-12-26(25)28(32)33/h7-8,11-12,14-17,20,24H,4-6,9-10,13,18-19H2,1-3H3,(H,32,33)
InChIKeyMBCKDPBVCNJNIY-UHFFFAOYSA-N
XLogP6.47
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(3-cyclohexyl-4-methyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740525
2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741512
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740683
2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741624
2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740089
2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740203
2-[4-[(5-butyl-3-cyclohexyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741614
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid
CID 67876639
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[[3-cyclohexyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740980) is 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is Cc1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C1CCCCC1.
What is the InChIKey of 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MBCKDPBVCNJNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-20(2)13-18-27-21(3)31(24-9-5-4-6-10-24)29(34)30(27)19-22-14-16-23(17-15-22)25-11-7-8-12-26(25)28(32)33/h7-8,11-12,14-17,20,24H,4-6,9-10,13,18-19H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).