(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one

C17H15NO3 — CID 14616526

IUPAC(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one
SMILESCOc1ccc(OC)c(/C=C2/NC(=O)c3ccccc32)c1
InChIInChI=1S/C17H15NO3/c1-20-12-7-8-16(21-2)11(9-12)10-15-13-5-3-4-6-14(13)17(19)18-15/h3-10H,1-2H3,(H,18,19)/b15-10+
InChIKeyPVGGAWMAKXICSW-XNTDXEJSSA-N
MW281.31 g/mol
LogP2.95
Rot. Bonds3

About (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one

(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one (PubChem CID 14616526) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one
PubChem CID14616526
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one
SMILESCOc1ccc(OC)c(/C=C2/NC(=O)c3ccccc32)c1
InChIInChI=1S/C17H15NO3/c1-20-12-7-8-16(21-2)11(9-12)10-15-13-5-3-4-6-14(13)17(19)18-15/h3-10H,1-2H3,(H,18,19)/b15-10+
InChIKeyPVGGAWMAKXICSW-XNTDXEJSSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2848836
7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 69453878
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-5,7-difluoro-1H-indol-2-one
CID 69451836
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894491
5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 804285
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408391
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-5-naphthalen-1-ylfuran-2-one
CID 1355944
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154804392
3-[(4-chlorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2908653

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one?
The IUPAC name of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one (CID 14616526) is (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one.
What is the SMILES notation for (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one?
The canonical SMILES for (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one is COc1ccc(OC)c(/C=C2/NC(=O)c3ccccc32)c1.
What is the InChIKey of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one?
The InChIKey is PVGGAWMAKXICSW-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-12-7-8-16(21-2)11(9-12)10-15-13-5-3-4-6-14(13)17(19)18-15/h3-10H,1-2H3,(H,18,19)/b15-10+.
What are the key properties of (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one?
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one has a molecular weight of 281.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,5-dimethoxyphenyl)methylidene]isoindol-1-one is sourced from PubChem (CID 14616526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).