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

C22H20O6 — CID 11703611

IUPACmethyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(C)cc2)=C1OC)c1ccccc1OC
InChIInChI=1S/C22H20O6/c1-13-9-11-14(12-10-13)17-19(26-3)20(28-22(17)24)18(21(23)27-4)15-7-5-6-8-16(15)25-2/h5-12H,1-4H3/b20-18+
InChIKeyHXKALDCPRLQGGA-CZIZESTLSA-N
MW380.40 g/mol
LogP3.50
Rot. Bonds5

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

methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate (PubChem CID 11703611) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate
PubChem CID11703611
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Namemethyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(C)cc2)=C1OC)c1ccccc1OC
InChIInChI=1S/C22H20O6/c1-13-9-11-14(12-10-13)17-19(26-3)20(28-22(17)24)18(21(23)27-4)15-7-5-6-8-16(15)25-2/h5-12H,1-4H3/b20-18+
InChIKeyHXKALDCPRLQGGA-CZIZESTLSA-N
XLogP3.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate?
The IUPAC name of methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate (CID 11703611) is methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate?
The canonical SMILES for methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(C)cc2)=C1OC)c1ccccc1OC.
What is the InChIKey of methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate?
The InChIKey is HXKALDCPRLQGGA-CZIZESTLSA-N. The full InChI is InChI=1S/C22H20O6/c1-13-9-11-14(12-10-13)17-19(26-3)20(28-22(17)24)18(21(23)27-4)15-7-5-6-8-16(15)25-2/h5-12H,1-4H3/b20-18+.
What are the key properties of methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate?
methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate has a molecular weight of 380.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 11703611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).