2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C25H28N2O3 — CID 54104236

IUPAC2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC=Cc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O3/c1-3-5-9-21-18-26(16-6-4-2)25(30)27(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h5,7-15,18H,3-4,6,16-17H2,1-2H3,(H,28,29)
InChIKeyNCPOPWBSSJBTIF-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.29
Rot. Bonds9

About 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54104236) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID54104236
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC=Cc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O3/c1-3-5-9-21-18-26(16-6-4-2)25(30)27(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h5,7-15,18H,3-4,6,16-17H2,1-2H3,(H,28,29)
InChIKeyNCPOPWBSSJBTIF-UHFFFAOYSA-N
XLogP5.29
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54278999
2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740368
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741513
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91369683
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 54104236) is 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCC=Cc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is NCPOPWBSSJBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-5-9-21-18-26(16-6-4-2)25(30)27(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h5,7-15,18H,3-4,6,16-17H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54104236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).