methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

C24H17FO5 — CID 5265976

IUPACmethyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3cc(OCc4ccc(F)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17FO5/c1-28-24(27)17-6-2-15(3-7-17)12-22-23(26)20-11-10-19(13-21(20)30-22)29-14-16-4-8-18(25)9-5-16/h2-13H,14H2,1H3
InChIKeyASJDXMLGAREEAI-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.81
Rot. Bonds5

About methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 5265976) has the molecular formula C24H17FO5 and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
PubChem CID5265976
Molecular FormulaC24H17FO5
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Namemethyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3cc(OCc4ccc(F)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17FO5/c1-28-24(27)17-6-2-15(3-7-17)12-22-23(26)20-11-10-19(13-21(20)30-22)29-14-16-4-8-18(25)9-5-16/h2-13H,14H2,1H3
InChIKeyASJDXMLGAREEAI-UHFFFAOYSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate with MolForge

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Related Compounds

6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 6520363
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 2005453
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (CID 5265976) is methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2Oc3cc(OCc4ccc(F)cc4)ccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The InChIKey is ASJDXMLGAREEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FO5/c1-28-24(27)17-6-2-15(3-7-17)12-22-23(26)20-11-10-19(13-21(20)30-22)29-14-16-4-8-18(25)9-5-16/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 404.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 5265976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).