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

C19H15NO6 — CID 9367732

IUPAC2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1cccc(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)c1O
InChIInChI=1S/C19H15NO6/c1-26-15-8-4-5-11(17(15)23)9-14-12-6-2-3-7-13(12)18(24)20(19(14)25)10-16(21)22/h2-9,23H,10H2,1H3,(H,21,22)/b14-9-
InChIKeyWGTFGIHNFZNZSL-ZROIWOOFSA-N
MW353.33 g/mol
LogP2.01
Rot. Bonds4

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

2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 9367732) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID9367732
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1cccc(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)c1O
InChIInChI=1S/C19H15NO6/c1-26-15-8-4-5-11(17(15)23)9-14-12-6-2-3-7-13(12)18(24)20(19(14)25)10-16(21)22/h2-9,23H,10H2,1H3,(H,21,22)/b14-9-
InChIKeyWGTFGIHNFZNZSL-ZROIWOOFSA-N
XLogP2.01
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368016
2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 17429834
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)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 6157074
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367972
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 39967011
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 9367732) is 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is COc1cccc(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)c1O.
What is the InChIKey of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is WGTFGIHNFZNZSL-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H15NO6/c1-26-15-8-4-5-11(17(15)23)9-14-12-6-2-3-7-13(12)18(24)20(19(14)25)10-16(21)22/h2-9,23H,10H2,1H3,(H,21,22)/b14-9-.
What are the key properties of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 353.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 9367732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).