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

C24H22N2O4 — CID 19910585

IUPAC2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESC#CCCc1cn(C(=O)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22N2O4/c1-3-5-8-19-16-26(22(27)4-2)24(30)25(19)15-17-11-13-18(14-12-17)20-9-6-7-10-21(20)23(28)29/h1,6-7,9-14,16H,4-5,8,15H2,2H3,(H,28,29)
InChIKeyYELRSUFPUJMCKM-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.68
Rot. Bonds7

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

2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19910585) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19910585
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESC#CCCc1cn(C(=O)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22N2O4/c1-3-5-8-19-16-26(22(27)4-2)24(30)25(19)15-17-11-13-18(14-12-17)20-9-6-7-10-21(20)23(28)29/h1,6-7,9-14,16H,4-5,8,15H2,2H3,(H,28,29)
InChIKeyYELRSUFPUJMCKM-UHFFFAOYSA-N
XLogP3.68
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-[(E)-but-2-enyl]-2-oxo-3-propanoylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910605
2-[4-[[5-ethyl-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910653
2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910682
2-[4-[(3-benzoyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741247
2-[4-[[3-butanoyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741404
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91100536
2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740461
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-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19910585) is 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid is C#CCCc1cn(C(=O)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is YELRSUFPUJMCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-5-8-19-16-26(22(27)4-2)24(30)25(19)15-17-11-13-18(14-12-17)20-9-6-7-10-21(20)23(28)29/h1,6-7,9-14,16H,4-5,8,15H2,2H3,(H,28,29).
What are the key properties of 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19910585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).