2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

C24H24NO6- — CID 9367943

IUPAC2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESCCOc1cc(/C=C2\C(=O)N(CC(=O)[O-])C(=O)c3ccccc32)ccc1OCC(C)C
InChIInChI=1S/C24H25NO6/c1-4-30-21-12-16(9-10-20(21)31-14-15(2)3)11-19-17-7-5-6-8-18(17)23(28)25(24(19)29)13-22(26)27/h5-12,15H,4,13-14H2,1-3H3,(H,26,27)/p-1/b19-11-
InChIKeyBTFPQVYRMWGRRJ-ODLFYWEKSA-M
MW422.46 g/mol
LogP2.39
Rot. Bonds8

About 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (PubChem CID 9367943) has the molecular formula C24H24NO6- and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
PubChem CID9367943
Molecular FormulaC24H24NO6-
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESCCOc1cc(/C=C2\C(=O)N(CC(=O)[O-])C(=O)c3ccccc32)ccc1OCC(C)C
InChIInChI=1S/C24H25NO6/c1-4-30-21-12-16(9-10-20(21)31-14-15(2)3)11-19-17-7-5-6-8-18(17)23(28)25(24(19)29)13-22(26)27/h5-12,15H,4,13-14H2,1-3H3,(H,26,27)/p-1/b19-11-
InChIKeyBTFPQVYRMWGRRJ-ODLFYWEKSA-M
XLogP2.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368093
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione
CID 9072178
(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972144
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126220945
methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3481795
(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate
CID 7312133
[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214274
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2023045
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126120705
(3Z)-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126117656

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The IUPAC name of 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (CID 9367943) is 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.
What is the SMILES notation for 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The canonical SMILES for 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is CCOc1cc(/C=C2\C(=O)N(CC(=O)[O-])C(=O)c3ccccc32)ccc1OCC(C)C.
What is the InChIKey of 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The InChIKey is BTFPQVYRMWGRRJ-ODLFYWEKSA-M. The full InChI is InChI=1S/C24H25NO6/c1-4-30-21-12-16(9-10-20(21)31-14-15(2)3)11-19-17-7-5-6-8-18(17)23(28)25(24(19)29)13-22(26)27/h5-12,15H,4,13-14H2,1-3H3,(H,26,27)/p-1/b19-11-.
What are the key properties of 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate has a molecular weight of 422.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is sourced from PubChem (CID 9367943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).