[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

C21H18O6 — CID 2880838

IUPAC[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc(C2=CC(=Cc3cccc(OC)c3OC(C)=O)C(=O)O2)cc1
InChIInChI=1S/C21H18O6/c1-13(22)26-20-15(5-4-6-18(20)25-3)11-16-12-19(27-21(16)23)14-7-9-17(24-2)10-8-14/h4-12H,1-3H3
InChIKeyLTOIZHWIXLRXDI-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.61
Rot. Bonds5

About [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (PubChem CID 2880838) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
PubChem CID2880838
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc(C2=CC(=Cc3cccc(OC)c3OC(C)=O)C(=O)O2)cc1
InChIInChI=1S/C21H18O6/c1-13(22)26-20-15(5-4-6-18(20)25-3)11-16-12-19(27-21(16)23)14-7-9-17(24-2)10-8-14/h4-12H,1-3H3
InChIKeyLTOIZHWIXLRXDI-UHFFFAOYSA-N
XLogP3.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 867927
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126057330
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126059452
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858
[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131446
(3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263582
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (CID 2880838) is [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is COc1ccc(C2=CC(=Cc3cccc(OC)c3OC(C)=O)C(=O)O2)cc1.
What is the InChIKey of [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The InChIKey is LTOIZHWIXLRXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-13(22)26-20-15(5-4-6-18(20)25-3)11-16-12-19(27-21(16)23)14-7-9-17(24-2)10-8-14/h4-12H,1-3H3.
What are the key properties of [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate has a molecular weight of 366.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 2880838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).