methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C21H18O7 — CID 4833797

IUPACmethyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc2c(c1C)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C21H18O7/c1-11-15(27-12(2)21(23)24-3)7-5-14-19(22)18(28-20(11)14)9-13-4-6-16-17(8-13)26-10-25-16/h4-9,12H,10H2,1-3H3
InChIKeySZBRSWJWWLVMBI-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.28
Rot. Bonds4

About methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate

methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 4833797) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID4833797
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Namemethyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc2c(c1C)OC(=Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C21H18O7/c1-11-15(27-12(2)21(23)24-3)7-5-14-19(22)18(28-20(11)14)9-13-4-6-16-17(8-13)26-10-25-16/h4-9,12H,10H2,1-3H3
InChIKeySZBRSWJWWLVMBI-UHFFFAOYSA-N
XLogP3.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7002902
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 163092623
ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235
methyl 2-[[(2Z)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275103
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275248
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one
CID 135053016
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
[2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-dimethylazanium
CID 7003125
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 4833797) is methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COC(=O)C(C)Oc1ccc2c(c1C)OC(=Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is SZBRSWJWWLVMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7/c1-11-15(27-12(2)21(23)24-3)7-5-14-19(22)18(28-20(11)14)9-13-4-6-16-17(8-13)26-10-25-16/h4-9,12H,10H2,1-3H3.
What are the key properties of methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 382.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 4833797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).