ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate

C23H20ClNO6 — CID 11351209

IUPACethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1Cl)C(=O)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20ClNO6/c1-2-31-23(29)18(13-15-7-3-6-10-19(15)24)20(26)14-30-12-11-25-21(27)16-8-4-5-9-17(16)22(25)28/h3-10,13H,2,11-12,14H2,1H3/b18-13+
InChIKeyHIMWFGTVILLKOV-QGOAFFKASA-N
MW441.87 g/mol
LogP3.17
Rot. Bonds9

About ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate

ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate (PubChem CID 11351209) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
PubChem CID11351209
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Nameethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1Cl)C(=O)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20ClNO6/c1-2-31-23(29)18(13-15-7-3-6-10-19(15)24)20(26)14-30-12-11-25-21(27)16-8-4-5-9-17(16)22(25)28/h3-10,13H,2,11-12,14H2,1H3/b18-13+
InChIKeyHIMWFGTVILLKOV-QGOAFFKASA-N
XLogP3.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 69267968
methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 46177378
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
ethyl 3-(2-chlorophenyl)-2-formamidoprop-2-enoate
CID 74935582
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
ethyl 3-(2-chlorophenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 47393873

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate (CID 11351209) is ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate is CCOC(=O)/C(=C/c1ccccc1Cl)C(=O)COCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The InChIKey is HIMWFGTVILLKOV-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20ClNO6/c1-2-31-23(29)18(13-15-7-3-6-10-19(15)24)20(26)14-30-12-11-25-21(27)16-8-4-5-9-17(16)22(25)28/h3-10,13H,2,11-12,14H2,1H3/b18-13+.
What are the key properties of ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate has a molecular weight of 441.87 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate is sourced from PubChem (CID 11351209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).