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

C14H12Cl2N2O5 — CID 4294754

IUPACethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C14H12Cl2N2O5/c1-2-23-11(19)7-18-13(21)12(20)17(14(18)22)6-8-3-4-9(15)10(16)5-8/h3-5H,2,6-7H2,1H3
InChIKeyPPCFZEPAZCOXPQ-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.85
Rot. Bonds5

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

ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (PubChem CID 4294754) has the molecular formula C14H12Cl2N2O5 and a molecular weight of 359.17 g/mol. Its IUPAC name is ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
PubChem CID4294754
Molecular FormulaC14H12Cl2N2O5
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Nameethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C14H12Cl2N2O5/c1-2-23-11(19)7-18-13(21)12(20)17(14(18)22)6-8-3-4-9(15)10(16)5-8/h3-5H,2,6-7H2,1H3
InChIKeyPPCFZEPAZCOXPQ-UHFFFAOYSA-N
XLogP1.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.85
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-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (CID 4294754) is ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The InChIKey is PPCFZEPAZCOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5/c1-2-23-11(19)7-18-13(21)12(20)17(14(18)22)6-8-3-4-9(15)10(16)5-8/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate has a molecular weight of 359.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 4294754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).