methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate

C21H18O7 — CID 54718139

IUPACmethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(OC)cc1
InChIInChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+
InChIKeyVEJPFWDEGBXEMC-HTXNQAPBSA-N
MW382.37 g/mol
LogP3.11
Rot. Bonds5

About methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate

methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate (PubChem CID 54718139) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
PubChem CID54718139
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Namemethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(OC)cc1
InChIInChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+
InChIKeyVEJPFWDEGBXEMC-HTXNQAPBSA-N
XLogP3.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate (CID 54718139) is methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
The InChIKey is VEJPFWDEGBXEMC-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+.
What are the key properties of methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate has a molecular weight of 382.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 54718139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).