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

C26H28N2O4 — CID 54278999

IUPAC2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC=Cc1cn(C(=O)CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H28N2O4/c1-3-5-9-21-18-28(24(29)12-6-4-2)26(32)27(21)17-19-13-15-20(16-14-19)22-10-7-8-11-23(22)25(30)31/h5,7-11,13-16,18H,3-4,6,12,17H2,1-2H3,(H,30,31)
InChIKeyRPLLSYYUKTUZAT-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.32
Rot. Bonds9

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

2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54278999) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID54278999
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCC=Cc1cn(C(=O)CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H28N2O4/c1-3-5-9-21-18-28(24(29)12-6-4-2)26(32)27(21)17-19-13-15-20(16-14-19)22-10-7-8-11-23(22)25(30)31/h5,7-11,13-16,18H,3-4,6,12,17H2,1-2H3,(H,30,31)
InChIKeyRPLLSYYUKTUZAT-UHFFFAOYSA-N
XLogP5.32
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 54278999) is 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid is CCC=Cc1cn(C(=O)CCCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is RPLLSYYUKTUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-5-9-21-18-28(24(29)12-6-4-2)26(32)27(21)17-19-13-15-20(16-14-19)22-10-7-8-11-23(22)25(30)31/h5,7-11,13-16,18H,3-4,6,12,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54278999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).