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

C28H26N2O4 — CID 19740799

IUPAC2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC(C)c1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H26N2O4/c1-3-19(2)25-18-30(26(31)22-9-5-4-6-10-22)28(34)29(25)17-20-13-15-21(16-14-20)23-11-7-8-12-24(23)27(32)33/h4-16,18-19H,3,17H2,1-2H3,(H,32,33)
InChIKeyHZUSYMKJSZUCIQ-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.27
Rot. Bonds7

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

2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19740799) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19740799
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC(C)c1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H26N2O4/c1-3-19(2)25-18-30(26(31)22-9-5-4-6-10-22)28(34)29(25)17-20-13-15-21(16-14-20)23-11-7-8-12-24(23)27(32)33/h4-16,18-19H,3,17H2,1-2H3,(H,32,33)
InChIKeyHZUSYMKJSZUCIQ-UHFFFAOYSA-N
XLogP5.27
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
2-[4-[(3-benzoyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741247
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827
5-[(5-butan-2-yl-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-2-phenylbenzoic acid
CID 67910346
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[(3-butan-2-yl-5-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740989
2-[4-[[3-butanoyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741404
2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 152770712
2-[4-[[5-ethyl-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910653
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19740799) is 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCC(C)c1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is HZUSYMKJSZUCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-3-19(2)25-18-30(26(31)22-9-5-4-6-10-22)28(34)29(25)17-20-13-15-21(16-14-20)23-11-7-8-12-24(23)27(32)33/h4-16,18-19H,3,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).