(3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one

C18H14O3 — CID 99902055

IUPAC(3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one
SMILESCC(=O)Cc1ccccc1/C=C1/OC(=O)c2ccccc21
InChIInChI=1S/C18H14O3/c1-12(19)10-13-6-2-3-7-14(13)11-17-15-8-4-5-9-16(15)18(20)21-17/h2-9,11H,10H2,1H3/b17-11+
InChIKeyHLPNWEDITUAIRU-GZTJUZNOSA-N
MW278.31 g/mol
LogP3.49
Rot. Bonds3

About (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one

(3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one (PubChem CID 99902055) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one
PubChem CID99902055
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one
SMILESCC(=O)Cc1ccccc1/C=C1/OC(=O)c2ccccc21
InChIInChI=1S/C18H14O3/c1-12(19)10-13-6-2-3-7-14(13)11-17-15-8-4-5-9-16(15)18(20)21-17/h2-9,11H,10H2,1H3/b17-11+
InChIKeyHLPNWEDITUAIRU-GZTJUZNOSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(2-bromophenyl)methylidene]-2-benzofuran-1-one
CID 6508933
3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one
CID 2760789
(3E)-3-[(E)-3-phenylbut-2-enylidene]-2-benzofuran-1-one
CID 643927
(3Z)-3-[(4-bromonaphthalen-1-yl)methylidene]-2-benzofuran-1-one
CID 2238107
(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one
CID 177497676
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
3-(bromomethylidene)-2-benzofuran-1-one
CID 74390240
5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid
CID 68611819
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553
5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid
CID 68611821
3-(2,2-dimethylpropylidene)-2-benzofuran-1-one
CID 85401188
4-[2-(2-oxopropyl)phenyl]but-3-enamide
CID 170798223

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one (CID 99902055) is (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one is CC(=O)Cc1ccccc1/C=C1/OC(=O)c2ccccc21.
What is the InChIKey of (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one?
The InChIKey is HLPNWEDITUAIRU-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H14O3/c1-12(19)10-13-6-2-3-7-14(13)11-17-15-8-4-5-9-16(15)18(20)21-17/h2-9,11H,10H2,1H3/b17-11+.
What are the key properties of (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one?
(3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one has a molecular weight of 278.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(2-oxopropyl)phenyl]methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 99902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).