ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate

C14H13ClN2O5 — CID 10592102

IUPACethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C14H13ClN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3
InChIKeyZQKHSEHPKMXIHH-UHFFFAOYSA-N
MW324.72 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate

ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (PubChem CID 10592102) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
PubChem CID10592102
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Nameethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C14H13ClN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3
InChIKeyZQKHSEHPKMXIHH-UHFFFAOYSA-N
XLogP1.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (CID 10592102) is ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The InChIKey is ZQKHSEHPKMXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate has a molecular weight of 324.72 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 10592102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).