methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

C21H18O5 — CID 3740666

IUPACmethyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C21H18O5/c1-13(2)12-25-16-8-9-17-18(11-16)26-19(20(17)22)10-14-4-6-15(7-5-14)21(23)24-3/h4-11H,1,12H2,2-3H3
InChIKeyRFZNMWOKGHKYCQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.04
Rot. Bonds5

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

methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 3740666) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
PubChem CID3740666
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Namemethyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C21H18O5/c1-13(2)12-25-16-8-9-17-18(11-16)26-19(20(17)22)10-14-4-6-15(7-5-14)21(23)24-3/h4-11H,1,12H2,2-3H3
InChIKeyRFZNMWOKGHKYCQ-UHFFFAOYSA-N
XLogP4.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
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
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826
prop-2-enyl 2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 19261238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (CID 3740666) is methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is C=C(C)COc1ccc2c(c1)OC(=Cc1ccc(C(=O)OC)cc1)C2=O.
What is the InChIKey of methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The InChIKey is RFZNMWOKGHKYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-13(2)12-25-16-8-9-17-18(11-16)26-19(20(17)22)10-14-4-6-15(7-5-14)21(23)24-3/h4-11H,1,12H2,2-3H3.
What are the key properties of methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 350.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 3740666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).