[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate

C26H20O6 — CID 5277443

IUPAC[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=C2\C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C26H20O6/c1-17(27)30-23-13-8-18(15-25(23)29-2)14-20-16-24(32-26(20)28)19-9-11-22(12-10-19)31-21-6-4-3-5-7-21/h3-16H,1-2H3/b20-14+
InChIKeyRXEHYULWVMUKNY-XSFVSMFZSA-N
MW428.44 g/mol
LogP5.39
Rot. Bonds6

About [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate

[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate (PubChem CID 5277443) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
PubChem CID5277443
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=C2\C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C26H20O6/c1-17(27)30-23-13-8-18(15-25(23)29-2)14-20-16-24(32-26(20)28)19-9-11-22(12-10-19)31-21-6-4-3-5-7-21/h3-16H,1-2H3/b20-14+
InChIKeyRXEHYULWVMUKNY-XSFVSMFZSA-N
XLogP5.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.39
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

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131442
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131446

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate (CID 5277443) is [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate is COc1cc(/C=C2\C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate?
The InChIKey is RXEHYULWVMUKNY-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H20O6/c1-17(27)30-23-13-8-18(15-25(23)29-2)14-20-16-24(32-26(20)28)19-9-11-22(12-10-19)31-21-6-4-3-5-7-21/h3-16H,1-2H3/b20-14+.
What are the key properties of [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate?
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate has a molecular weight of 428.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 5277443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).