2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one

C19H16O4 — CID 4973228

IUPAC2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
SMILESCC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1C)C2=O
InChIInChI=1S/C19H16O4/c1-12-5-3-4-6-14(12)9-18-19(21)16-8-7-15(10-17(16)23-18)22-11-13(2)20/h3-10H,11H2,1-2H3
InChIKeyVZWAPCQSYZJGFJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one

2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one (PubChem CID 4973228) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
PubChem CID4973228
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
SMILESCC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1C)C2=O
InChIInChI=1S/C19H16O4/c1-12-5-3-4-6-14(12)9-18-19(21)16-8-7-15(10-17(16)23-18)22-11-13(2)20/h3-10H,11H2,1-2H3
InChIKeyVZWAPCQSYZJGFJ-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 3446264
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
CID 2024606
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
(2Z)-6-[(3,4-dichlorophenyl)methoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2019431
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one?
The IUPAC name of 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one (CID 4973228) is 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one?
The canonical SMILES for 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one is CC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1C)C2=O.
What is the InChIKey of 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one?
The InChIKey is VZWAPCQSYZJGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-12-5-3-4-6-14(12)9-18-19(21)16-8-7-15(10-17(16)23-18)22-11-13(2)20/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one?
2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one has a molecular weight of 308.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one is sourced from PubChem (CID 4973228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).