methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate

C19H14O7 — CID 54675944

IUPACmethyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2ccc(O)cc2)=C1O)c1ccc(O)cc1
InChIInChI=1S/C19H14O7/c1-25-18(23)15(11-4-8-13(21)9-5-11)17-16(22)14(19(24)26-17)10-2-6-12(20)7-3-10/h2-9,20-22H,1H3/b17-15-
InChIKeySOSJSALYYQBFMJ-ICFOKQHNSA-N
MW354.31 g/mol
LogP2.51
Rot. Bonds3

About methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate

methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate (PubChem CID 54675944) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate
PubChem CID54675944
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Namemethyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2ccc(O)cc2)=C1O)c1ccc(O)cc1
InChIInChI=1S/C19H14O7/c1-25-18(23)15(11-4-8-13(21)9-5-11)17-16(22)14(19(24)26-17)10-2-6-12(20)7-3-10/h2-9,20-22H,1H3/b17-15-
InChIKeySOSJSALYYQBFMJ-ICFOKQHNSA-N
XLogP2.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate?
The IUPAC name of methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate (CID 54675944) is methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate?
The canonical SMILES for methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate is COC(=O)/C(=C1\OC(=O)C(c2ccc(O)cc2)=C1O)c1ccc(O)cc1.
What is the InChIKey of methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate?
The InChIKey is SOSJSALYYQBFMJ-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H14O7/c1-25-18(23)15(11-4-8-13(21)9-5-11)17-16(22)14(19(24)26-17)10-2-6-12(20)7-3-10/h2-9,20-22H,1H3/b17-15-.
What are the key properties of methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate?
methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate has a molecular weight of 354.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 54675944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).