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

C20H16O6 — CID 54679633

IUPACmethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccccc1
InChIInChI=1S/C20H16O6/c1-24-14-10-8-13(9-11-14)15-17(21)18(26-20(15)23)16(19(22)25-2)12-6-4-3-5-7-12/h3-11,21H,1-2H3/b18-16+
InChIKeyKXQKSBAGVQMQSN-FBMGVBCBSA-N
MW352.34 g/mol
LogP3.11
Rot. Bonds4

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

methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate (PubChem CID 54679633) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
PubChem CID54679633
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Namemethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccccc1
InChIInChI=1S/C20H16O6/c1-24-14-10-8-13(9-11-14)15-17(21)18(26-20(15)23)16(19(22)25-2)12-6-4-3-5-7-12/h3-11,21H,1-2H3/b18-16+
InChIKeyKXQKSBAGVQMQSN-FBMGVBCBSA-N
XLogP3.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenylacetate?
The IUPAC name of methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate (CID 54679633) is methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
The InChIKey is KXQKSBAGVQMQSN-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H16O6/c1-24-14-10-8-13(9-11-14)15-17(21)18(26-20(15)23)16(19(22)25-2)12-6-4-3-5-7-12/h3-11,21H,1-2H3/b18-16+.
What are the key properties of methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate has a molecular weight of 352.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenylacetate is sourced from PubChem (CID 54679633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).