[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

C20H16O4 — CID 2263953

IUPAC[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1
InChIInChI=1S/C20H16O4/c1-13-6-8-16(9-7-13)19-12-17(20(22)24-19)10-15-4-3-5-18(11-15)23-14(2)21/h3-12H,1-2H3/b17-10-
InChIKeyXXNBKRYQTONCFG-YVLHZVERSA-N
MW320.34 g/mol
LogP3.90
Rot. Bonds3

About [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (PubChem CID 2263953) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
PubChem CID2263953
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1
InChIInChI=1S/C20H16O4/c1-13-6-8-16(9-7-13)19-12-17(20(22)24-19)10-15-4-3-5-18(11-15)23-14(2)21/h3-12H,1-2H3/b17-10-
InChIKeyXXNBKRYQTONCFG-YVLHZVERSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131442
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
3-[(3-methoxyphenyl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
CID 869164
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131446
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one
CID 126060625
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858
(3Z)-5-(4-fluorophenyl)-3-[(3-hydroxyphenyl)methylidene]furan-2-one
CID 7316932
[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3331268

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (CID 2263953) is [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1.
What is the InChIKey of [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The InChIKey is XXNBKRYQTONCFG-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16O4/c1-13-6-8-16(9-7-13)19-12-17(20(22)24-19)10-15-4-3-5-18(11-15)23-14(2)21/h3-12H,1-2H3/b17-10-.
What are the key properties of [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate has a molecular weight of 320.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 2263953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).