ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate

C15H13Cl2NO4 — CID 110458185

IUPACethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C/C(=C\c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C15H13Cl2NO4/c1-2-22-14(20)8-18-13(19)7-10(15(18)21)5-9-3-4-11(16)12(17)6-9/h3-6H,2,7-8H2,1H3/b10-5+
InChIKeyVSIPXFIPMNUCQJ-BJMVGYQFSA-N
MW342.18 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate

ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 110458185) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate
PubChem CID110458185
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Nameethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C/C(=C\c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C15H13Cl2NO4/c1-2-22-14(20)8-18-13(19)7-10(15(18)21)5-9-3-4-11(16)12(17)6-9/h3-6H,2,7-8H2,1H3/b10-5+
InChIKeyVSIPXFIPMNUCQJ-BJMVGYQFSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458292
ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 175448664
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182375
ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 169092122
methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177529
2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458324
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
CID 54308760
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458306
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate (CID 110458185) is ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C/C(=C\c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is VSIPXFIPMNUCQJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-2-22-14(20)8-18-13(19)7-10(15(18)21)5-9-3-4-11(16)12(17)6-9/h3-6H,2,7-8H2,1H3/b10-5+.
What are the key properties of ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate?
ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 342.18 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 110458185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).