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

C22H18ClNO6 — CID 46177378

IUPACmethyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18ClNO6/c1-29-22(28)18(12-14-6-8-15(23)9-7-14)19(25)13-30-11-10-24-20(26)16-4-2-3-5-17(16)21(24)27/h2-9,12H,10-11,13H2,1H3/b18-12-
InChIKeyFDAVYKAPTBOJIK-PDGQHHTCSA-N
MW427.84 g/mol
LogP2.78
Rot. Bonds8

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

methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate (PubChem CID 46177378) has the molecular formula C22H18ClNO6 and a molecular weight of 427.84 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
PubChem CID46177378
Molecular FormulaC22H18ClNO6
Molecular Weight427.84 g/mol
Exact Mass427.08
IUPAC Namemethyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18ClNO6/c1-29-22(28)18(12-14-6-8-15(23)9-7-14)19(25)13-30-11-10-24-20(26)16-4-2-3-5-17(16)21(24)27/h2-9,12H,10-11,13H2,1H3/b18-12-
InChIKeyFDAVYKAPTBOJIK-PDGQHHTCSA-N
XLogP2.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.78
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 methyl (2Z)-2-[(4-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
ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 11351209
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506231
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate (CID 46177378) is methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate is COC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)COCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The InChIKey is FDAVYKAPTBOJIK-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H18ClNO6/c1-29-22(28)18(12-14-6-8-15(23)9-7-14)19(25)13-30-11-10-24-20(26)16-4-2-3-5-17(16)21(24)27/h2-9,12H,10-11,13H2,1H3/b18-12-.
What are the key properties of methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate has a molecular weight of 427.84 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate is sourced from PubChem (CID 46177378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).