(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate

C15H18N2O4 — CID 87011719

IUPAC(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1cccc(OC(=O)CCCN2C(=O)CNC2=O)c1C
InChIInChI=1S/C15H18N2O4/c1-10-5-3-6-12(11(10)2)21-14(19)7-4-8-17-13(18)9-16-15(17)20/h3,5-6H,4,7-9H2,1-2H3,(H,16,20)
InChIKeyDBVLKUHTDLSJCH-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.54
Rot. Bonds5

About (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate

(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 87011719) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID87011719
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1cccc(OC(=O)CCCN2C(=O)CNC2=O)c1C
InChIInChI=1S/C15H18N2O4/c1-10-5-3-6-12(11(10)2)21-14(19)7-4-8-17-13(18)9-16-15(17)20/h3,5-6H,4,7-9H2,1-2H3,(H,16,20)
InChIKeyDBVLKUHTDLSJCH-UHFFFAOYSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dimethylphenyl) decanedioate
CID 91711524
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
[4-(2-methylbutan-2-yl)phenyl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 78894801
(2,3-dimethylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124628625
N-(3-amino-2-methylphenyl)-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 16796113
(3-fluorophenyl)methyl 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 24686300
[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 51968200
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate (CID 87011719) is (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate is Cc1cccc(OC(=O)CCCN2C(=O)CNC2=O)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is DBVLKUHTDLSJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10-5-3-6-12(11(10)2)21-14(19)7-4-8-17-13(18)9-16-15(17)20/h3,5-6H,4,7-9H2,1-2H3,(H,16,20).
What are the key properties of (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 290.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 87011719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).