Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate

C14H12Cl2N2O5 — CID 2763423

IUPACethyl 2-[3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(C1=O)CC2=C(C=CC=C2Cl)Cl
InChIInChI=1S/C14H12Cl2N2O5/c1-2-23-11(19)7-18-13(21)12(20)17(14(18)22)6-8-9(15)4-3-5-10(8)16/h3-5H,2,6-7H2,1H3
InChIKeyAPHRZSRVWPSYBW-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.50
Rot. Bonds6

About Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate

Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate (PubChem CID 2763423) has the molecular formula C14H12Cl2N2O5 and a molecular weight of 359.20 g/mol. Its IUPAC name is ethyl 2-[3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound NameEthyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate
PubChem CID2763423
Molecular FormulaC14H12Cl2N2O5
Molecular Weight359.20 g/mol
Exact Mass358.01
IUPAC Nameethyl 2-[3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(C1=O)CC2=C(C=CC=C2Cl)Cl
InChIInChI=1S/C14H12Cl2N2O5/c1-2-23-11(19)7-18-13(21)12(20)17(14(18)22)6-8-9(15)4-3-5-10(8)16/h3-5H,2,6-7H2,1H3
InChIKeyAPHRZSRVWPSYBW-UHFFFAOYSA-N
XLogP2.50
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity517

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.50
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 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate?
The IUPAC name of Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate (CID 2763423) is ethyl 2-[3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate?
The canonical SMILES for Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate is CCOC(=O)CN1C(=O)C(=O)N(C1=O)CC2=C(C=CC=C2Cl)Cl.
What is the InChIKey of Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate?
The InChIKey is APHRZSRVWPSYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5/c1-2-23-11(19)7-18-13(21)12(20)17(14(18)22)6-8-9(15)4-3-5-10(8)16/h3-5H,2,6-7H2,1H3.
What are the key properties of Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate?
Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate has a molecular weight of 359.20 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[(2,6-dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetate is sourced from PubChem (CID 2763423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).