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

C20H16O5 — CID 878185

IUPAC[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1
InChIInChI=1S/C20H16O5/c1-13(21)24-18-7-3-14(4-8-18)11-16-12-19(25-20(16)22)15-5-9-17(23-2)10-6-15/h3-12H,1-2H3/b16-11+
InChIKeyKZTHPCJPUAVZFG-LFIBNONCSA-N
MW336.34 g/mol
LogP3.60
Rot. Bonds4

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

[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (PubChem CID 878185) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
PubChem CID878185
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1
InChIInChI=1S/C20H16O5/c1-13(21)24-18-7-3-14(4-8-18)11-16-12-19(25-20(16)22)15-5-9-17(23-2)10-6-15/h3-12H,1-2H3/b16-11+
InChIKeyKZTHPCJPUAVZFG-LFIBNONCSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate with MolForge

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Related Compounds

5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858
5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
CID 795137
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070
[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2880838
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 96843329
[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131442

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (CID 878185) is [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is COc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1.
What is the InChIKey of [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The InChIKey is KZTHPCJPUAVZFG-LFIBNONCSA-N. The full InChI is InChI=1S/C20H16O5/c1-13(21)24-18-7-3-14(4-8-18)11-16-12-19(25-20(16)22)15-5-9-17(23-2)10-6-15/h3-12H,1-2H3/b16-11+.
What are the key properties of [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate has a molecular weight of 336.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 878185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).