[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate

C21H18O5 — CID 5356080

IUPAC[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=CC(=O)/C=C/c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C21H18O5/c1-15(22)25-20-7-3-5-17(13-20)9-11-19(24)12-10-18-6-4-8-21(14-18)26-16(2)23/h3-14H,1-2H3/b11-9+,12-10?
InChIKeyOJPWFWOOPYXQFI-IQYMAPIOSA-N
MW350.37 g/mol
LogP3.83
Rot. Bonds6

About [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate

[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate (PubChem CID 5356080) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
PubChem CID5356080
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=CC(=O)/C=C/c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C21H18O5/c1-15(22)25-20-7-3-5-17(13-20)9-11-19(24)12-10-18-6-4-8-21(14-18)26-16(2)23/h3-14H,1-2H3/b11-9+,12-10?
InChIKeyOJPWFWOOPYXQFI-IQYMAPIOSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.83
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

[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
CID 56838042
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
[3-(3-phenylbut-1-enyl)phenyl] acetate
CID 162347764
[3-[(Z)-2-(3-methoxycarbonyloxyphenyl)ethenyl]phenyl] methyl carbonate
CID 67721243
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
CID 56840646
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173

Frequently Asked Questions

What is the IUPAC name of [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate?
The IUPAC name of [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate (CID 5356080) is [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate.
What is the SMILES notation for [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate?
The canonical SMILES for [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate is CC(=O)Oc1cccc(C=CC(=O)/C=C/c2cccc(OC(C)=O)c2)c1.
What is the InChIKey of [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate?
The InChIKey is OJPWFWOOPYXQFI-IQYMAPIOSA-N. The full InChI is InChI=1S/C21H18O5/c1-15(22)25-20-7-3-5-17(13-20)9-11-19(24)12-10-18-6-4-8-21(14-18)26-16(2)23/h3-14H,1-2H3/b11-9+,12-10?.
What are the key properties of [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate?
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate has a molecular weight of 350.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate is sourced from PubChem (CID 5356080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).