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

C29H36N2O3 — CID 19422654

IUPAC2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H36N2O3/c1-3-4-14-26-30-29(2,19-21-10-6-5-7-11-21)28(34)31(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)27(32)33/h8-9,12-13,15-18,21H,3-7,10-11,14,19-20H2,1-2H3,(H,32,33)
InChIKeyPCICRUIUCIGCKR-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.71
Rot. Bonds9

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

2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19422654) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19422654
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H36N2O3/c1-3-4-14-26-30-29(2,19-21-10-6-5-7-11-21)28(34)31(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)27(32)33/h8-9,12-13,15-18,21H,3-7,10-11,14,19-20H2,1-2H3,(H,32,33)
InChIKeyPCICRUIUCIGCKR-UHFFFAOYSA-N
XLogP6.71
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19422654) is 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PCICRUIUCIGCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-3-4-14-26-30-29(2,19-21-10-6-5-7-11-21)28(34)31(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)27(32)33/h8-9,12-13,15-18,21H,3-7,10-11,14,19-20H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19422654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).