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

C22H18ClNO6 — CID 69267968

IUPACmethyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccccc1Cl)C(=O)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18ClNO6/c1-29-22(28)17(12-14-6-2-5-9-18(14)23)19(25)13-30-11-10-24-20(26)15-7-3-4-8-16(15)21(24)27/h2-9,12H,10-11,13H2,1H3/b17-12-
InChIKeyLIEUUVNTNFGYDX-ATVHPVEESA-N
MW427.84 g/mol
LogP2.78
Rot. Bonds8

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

methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate (PubChem CID 69267968) has the molecular formula C22H18ClNO6 and a molecular weight of 427.84 g/mol. Its IUPAC name is methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
PubChem CID69267968
Molecular FormulaC22H18ClNO6
Molecular Weight427.84 g/mol
Exact Mass427.08
IUPAC Namemethyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccccc1Cl)C(=O)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18ClNO6/c1-29-22(28)17(12-14-6-2-5-9-18(14)23)19(25)13-30-11-10-24-20(26)15-7-3-4-8-16(15)21(24)27/h2-9,12H,10-11,13H2,1H3/b17-12-
InChIKeyLIEUUVNTNFGYDX-ATVHPVEESA-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'}

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Related Compounds

ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 11351209
methyl (2Z)-2-[(4-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 46177378
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
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-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783795
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate (CID 69267968) is methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate is COC(=O)/C(=C\c1ccccc1Cl)C(=O)COCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
The InChIKey is LIEUUVNTNFGYDX-ATVHPVEESA-N. The full InChI is InChI=1S/C22H18ClNO6/c1-29-22(28)17(12-14-6-2-5-9-18(14)23)19(25)13-30-11-10-24-20(26)15-7-3-4-8-16(15)21(24)27/h2-9,12H,10-11,13H2,1H3/b17-12-.
What are the key properties of methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate?
methyl (2Z)-2-[(2-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-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate is sourced from PubChem (CID 69267968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).