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

C25H28N2O3 — CID 19740368

IUPAC2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC/C=C/c1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O3/c1-4-6-9-21-17-26(18(3)5-2)25(30)27(21)16-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h6-15,17-18H,4-5,16H2,1-3H3,(H,28,29)/b9-6+
InChIKeyLLPWQDDAFQHTOK-RMKNXTFCSA-N
MW404.51 g/mol
LogP5.46
Rot. Bonds8

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

2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740368) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19740368
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC/C=C/c1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O3/c1-4-6-9-21-17-26(18(3)5-2)25(30)27(21)16-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h6-15,17-18H,4-5,16H2,1-3H3,(H,28,29)/b9-6+
InChIKeyLLPWQDDAFQHTOK-RMKNXTFCSA-N
XLogP5.46
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[(3-butan-2-yl-5-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740989
2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54104236
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-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740799
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-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740106
2-[4-[(1-butan-2-yl-3-but-3-enyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91331935
5-[(5-butan-2-yl-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-2-phenylbenzoic acid
CID 67910346
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740368) is 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC/C=C/c1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LLPWQDDAFQHTOK-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-6-9-21-17-26(18(3)5-2)25(30)27(21)16-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h6-15,17-18H,4-5,16H2,1-3H3,(H,28,29)/b9-6+.
What are the key properties of 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).