2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

C19H14NO6- — CID 9367852

IUPAC2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESCOc1ccc(/C=C2\C(=O)N(CC(=O)[O-])C(=O)c3ccccc32)cc1O
InChIInChI=1S/C19H15NO6/c1-26-16-7-6-11(9-15(16)21)8-14-12-4-2-3-5-13(12)18(24)20(19(14)25)10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/p-1/b14-8-
InChIKeyWVKIZRYNNGTWFV-ZSOIEALJSA-M
MW352.32 g/mol
LogP0.67
Rot. Bonds4

About 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (PubChem CID 9367852) has the molecular formula C19H14NO6- and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
PubChem CID9367852
Molecular FormulaC19H14NO6-
Molecular Weight352.32 g/mol
Exact Mass352.08
IUPAC Name2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESCOc1ccc(/C=C2\C(=O)N(CC(=O)[O-])C(=O)c3ccccc32)cc1O
InChIInChI=1S/C19H15NO6/c1-26-16-7-6-11(9-15(16)21)8-14-12-4-2-3-5-13(12)18(24)20(19(14)25)10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/p-1/b14-8-
InChIKeyWVKIZRYNNGTWFV-ZSOIEALJSA-M
XLogP0.67
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
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

4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 30589330
2-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 7457894
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
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
5-[(10-iminoanthracen-9-ylidene)methyl]-2-methoxyphenol
CID 142965156
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367773
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The IUPAC name of 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (CID 9367852) is 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.
What is the SMILES notation for 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The canonical SMILES for 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is COc1ccc(/C=C2\C(=O)N(CC(=O)[O-])C(=O)c3ccccc32)cc1O.
What is the InChIKey of 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The InChIKey is WVKIZRYNNGTWFV-ZSOIEALJSA-M. The full InChI is InChI=1S/C19H15NO6/c1-26-16-7-6-11(9-15(16)21)8-14-12-4-2-3-5-13(12)18(24)20(19(14)25)10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/p-1/b14-8-.
What are the key properties of 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate has a molecular weight of 352.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is sourced from PubChem (CID 9367852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).