methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate

C17H14N2O4 — CID 57400733

IUPACmethyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3NC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C17H14N2O4/c1-23-16(21)13-8-4-11(5-9-13)10-2-6-12(7-3-10)14-15(20)19-17(22)18-14/h2-9,14H,1H3,(H2,18,19,20,22)
InChIKeyLKXUUOZTVHWYNM-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate

methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate (PubChem CID 57400733) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate
PubChem CID57400733
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3NC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C17H14N2O4/c1-23-16(21)13-8-4-11(5-9-13)10-2-6-12(7-3-10)14-15(20)19-17(22)18-14/h2-9,14H,1H3,(H2,18,19,20,22)
InChIKeyLKXUUOZTVHWYNM-UHFFFAOYSA-N
XLogP2.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833
methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
Methyl 4''-{[({1-[(3,3,3-trifluoropropanoyl)amino]cyclopropyl}carbonyl)amino]methyl}-1,1''-biphenyl-2-carboxylate
CID 11546560
cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398338
Methyl 4-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]benzoate
CID 262072
Methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
CID 11641218
Methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate
CID 11670114
Methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclobutanecarbonyl]amino]methyl]phenyl]benzoate
CID 11719314
Methyl 4-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 16196290
(4-methoxycarbonylphenyl)methyl 4-(3-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44270519

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate (CID 57400733) is methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C3NC(=O)NC3=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate?
The InChIKey is LKXUUOZTVHWYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-16(21)13-8-4-11(5-9-13)10-2-6-12(7-3-10)14-15(20)19-17(22)18-14/h2-9,14H,1H3,(H2,18,19,20,22).
What are the key properties of methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate?
methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate is sourced from PubChem (CID 57400733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).