prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

C21H18O6 — CID 5266805

IUPACprop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESC=CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C21H18O6/c1-3-10-25-20(22)13-26-16-8-9-17-18(12-16)27-19(21(17)23)11-14-4-6-15(24-2)7-5-14/h3-9,11-12H,1,10,13H2,2H3
InChIKeyAZWAGVLSMALPEP-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.42
Rot. Bonds7

About prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 5266805) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID5266805
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Nameprop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESC=CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C21H18O6/c1-3-10-25-20(22)13-26-16-8-9-17-18(12-16)27-19(21(17)23)11-14-4-6-15(24-2)7-5-14/h3-9,11-12H,1,10,13H2,2H3
InChIKeyAZWAGVLSMALPEP-UHFFFAOYSA-N
XLogP3.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 19261238
prop-2-enyl 2-[[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2023990
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 5266805) is prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is C=CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccc(OC)cc1)C2=O.
What is the InChIKey of prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is AZWAGVLSMALPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-3-10-25-20(22)13-26-16-8-9-17-18(12-16)27-19(21(17)23)11-14-4-6-15(24-2)7-5-14/h3-9,11-12H,1,10,13H2,2H3.
What are the key properties of prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 366.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 5266805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).