4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione

C17H12O4 — CID 3102747

IUPAC4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
SMILESCOc1ccc(C=C2C(=O)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H12O4/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(18)21-17(15)19/h2-10H,1H3
InChIKeyZILJDWATZLTEPU-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.93
Rot. Bonds2

About 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione

4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione (PubChem CID 3102747) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
PubChem CID3102747
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
SMILESCOc1ccc(C=C2C(=O)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H12O4/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(18)21-17(15)19/h2-10H,1H3
InChIKeyZILJDWATZLTEPU-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(3E)-3-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-2-one
CID 102208245
2-[(4-methoxyphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59770212
(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid
CID 5378964
1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one
CID 46855479
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
10-[(3,5-dimethoxyphenyl)methylidene]anthracen-9-one
CID 11002381
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
bis(2-benzofuran-1,3-dione);ethane
CID 143680396

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione?
The IUPAC name of 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione (CID 3102747) is 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione?
The canonical SMILES for 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione is COc1ccc(C=C2C(=O)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione?
The InChIKey is ZILJDWATZLTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(18)21-17(15)19/h2-10H,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione?
4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione has a molecular weight of 280.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione is sourced from PubChem (CID 3102747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).