2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid

C28H32N2O4 — CID 19910717

IUPAC2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid
SMILESCC(C)Cc1cn(C(=O)C2CCCCC2)c(=O)n1Cc1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C28H32N2O4/c1-19(2)16-23-18-30(26(31)21-12-7-4-8-13-21)28(34)29(23)17-22-14-9-15-24(25(22)27(32)33)20-10-5-3-6-11-20/h3,5-6,9-11,14-15,18-19,21H,4,7-8,12-13,16-17H2,1-2H3,(H,32,33)
InChIKeyGUMBCAYHGRCSFX-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.48
Rot. Bonds7

About 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid

2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid (PubChem CID 19910717) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid
PubChem CID19910717
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid
SMILESCC(C)Cc1cn(C(=O)C2CCCCC2)c(=O)n1Cc1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C28H32N2O4/c1-19(2)16-23-18-30(26(31)21-12-7-4-8-13-21)28(34)29(23)17-22-14-9-15-24(25(22)27(32)33)20-10-5-3-6-11-20/h3,5-6,9-11,14-15,18-19,21H,4,7-8,12-13,16-17H2,1-2H3,(H,32,33)
InChIKeyGUMBCAYHGRCSFX-UHFFFAOYSA-N
XLogP5.48
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid?
The IUPAC name of 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid (CID 19910717) is 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid.
What is the SMILES notation for 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid?
The canonical SMILES for 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid is CC(C)Cc1cn(C(=O)C2CCCCC2)c(=O)n1Cc1cccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid?
The InChIKey is GUMBCAYHGRCSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19(2)16-23-18-30(26(31)21-12-7-4-8-13-21)28(34)29(23)17-22-14-9-15-24(25(22)27(32)33)20-10-5-3-6-11-20/h3,5-6,9-11,14-15,18-19,21H,4,7-8,12-13,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid?
2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexanecarbonyl)-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]-6-phenylbenzoic acid is sourced from PubChem (CID 19910717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).