[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate

C21H20O5 — CID 102288396

IUPAC[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C21H20O5/c1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23/h3,5-9,11-14H,4,10H2,1-2H3/b9-3+
InChIKeyMWNKAJNRVKQKPQ-YCRREMRBSA-N
MW352.39 g/mol
LogP3.75
Rot. Bonds7

About [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate

[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate (PubChem CID 102288396) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
PubChem CID102288396
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C21H20O5/c1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23/h3,5-9,11-14H,4,10H2,1-2H3/b9-3+
InChIKeyMWNKAJNRVKQKPQ-YCRREMRBSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
[4-(4-diazo-3-oxobutyl)phenyl] acetate
CID 71365535
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]phenyl] acetate
CID 166013014
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate (CID 102288396) is [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
The InChIKey is MWNKAJNRVKQKPQ-YCRREMRBSA-N. The full InChI is InChI=1S/C21H20O5/c1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23/h3,5-9,11-14H,4,10H2,1-2H3/b9-3+.
What are the key properties of [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate has a molecular weight of 352.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate is sourced from PubChem (CID 102288396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).