4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid

C15H16O6 — CID 162866753

IUPAC4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid
SMILESCOc1c(C)c(OCC=C(C)C(=O)O)cc2c1COC2=O
InChIInChI=1S/C15H16O6/c1-8(14(16)17)4-5-20-12-6-10-11(7-21-15(10)18)13(19-3)9(12)2/h4,6H,5,7H2,1-3H3,(H,16,17)
InChIKeyYVGREWMREWDOGD-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.08
Rot. Bonds5

About 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid

4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid (PubChem CID 162866753) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid
PubChem CID162866753
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid
SMILESCOc1c(C)c(OCC=C(C)C(=O)O)cc2c1COC2=O
InChIInChI=1S/C15H16O6/c1-8(14(16)17)4-5-20-12-6-10-11(7-21-15(10)18)13(19-3)9(12)2/h4,6H,5,7H2,1-3H3,(H,16,17)
InChIKeyYVGREWMREWDOGD-UHFFFAOYSA-N
XLogP2.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid with MolForge

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Related Compounds

(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
CID 86136248
5-[(Z)-4-hydroxy-3-methylbut-2-enoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one
CID 139585080
6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one
CID 162842496
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
4-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 12869115
2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
CID 77074781
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
CID 163004880
4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
CID 57152084

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid (CID 162866753) is 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid is COc1c(C)c(OCC=C(C)C(=O)O)cc2c1COC2=O.
What is the InChIKey of 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid?
The InChIKey is YVGREWMREWDOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-8(14(16)17)4-5-20-12-6-10-11(7-21-15(10)18)13(19-3)9(12)2/h4,6H,5,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid?
4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-6-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-2-methylbut-2-enoic acid is sourced from PubChem (CID 162866753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).