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

C31H38N2O4 — CID 19740683

IUPAC2-[4-[[3-(2-cyclohexylacetyl)-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)n1C(=O)CC1CCCCC1
InChIInChI=1S/C31H38N2O4/c1-21(2)13-18-28-22(3)33(29(34)19-23-9-5-4-6-10-23)31(37)32(28)20-24-14-16-25(17-15-24)26-11-7-8-12-27(26)30(35)36/h7-8,11-12,14-17,21,23H,4-6,9-10,13,18-20H2,1-3H3,(H,35,36)
InChIKeyNRIPHQKJJRZAFT-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.57
Rot. Bonds9

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

2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740683) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19740683
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name2-[4-[[3-(2-cyclohexylacetyl)-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)n1C(=O)CC1CCCCC1
InChIInChI=1S/C31H38N2O4/c1-21(2)13-18-28-22(3)33(29(34)19-23-9-5-4-6-10-23)31(37)32(28)20-24-14-16-25(17-15-24)26-11-7-8-12-27(26)30(35)36/h7-8,11-12,14-17,21,23H,4-6,9-10,13,18-20H2,1-3H3,(H,35,36)
InChIKeyNRIPHQKJJRZAFT-UHFFFAOYSA-N
XLogP6.57
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740683) is 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(2-cyclohexylacetyl)-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)n1C(=O)CC1CCCCC1.
What is the InChIKey of 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NRIPHQKJJRZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-21(2)13-18-28-22(3)33(29(34)19-23-9-5-4-6-10-23)31(37)32(28)20-24-14-16-25(17-15-24)26-11-7-8-12-27(26)30(35)36/h7-8,11-12,14-17,21,23H,4-6,9-10,13,18-20H2,1-3H3,(H,35,36).
What are the key properties of 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 502.66 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).