6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

C17H12F2O4 — CID 171340855

IUPAC6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OC(F)F)ccc3C2=O)cc1
InChIInChI=1S/C17H12F2O4/c1-21-11-4-2-10(3-5-11)8-15-16(20)13-7-6-12(22-17(18)19)9-14(13)23-15/h2-9,17H,1H3
InChIKeyOVKLKETXUYNDBB-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.91
Rot. Bonds4

About 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 171340855) has the molecular formula C17H12F2O4 and a molecular weight of 318.28 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID171340855
Molecular FormulaC17H12F2O4
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OC(F)F)ccc3C2=O)cc1
InChIInChI=1S/C17H12F2O4/c1-21-11-4-2-10(3-5-11)8-15-16(20)13-7-6-12(22-17(18)19)9-14(13)23-15/h2-9,17H,1H3
InChIKeyOVKLKETXUYNDBB-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7003427
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (CID 171340855) is 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is COc1ccc(C=C2Oc3cc(OC(F)F)ccc3C2=O)cc1.
What is the InChIKey of 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is OVKLKETXUYNDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O4/c1-21-11-4-2-10(3-5-11)8-15-16(20)13-7-6-12(22-17(18)19)9-14(13)23-15/h2-9,17H,1H3.
What are the key properties of 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one?
6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 318.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 171340855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).