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

C42H36O10 — CID 5356079

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.CC(=O)Oc1cccc(C=CC(=O)/C=C/c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/2C21H18O5/c2*1-15(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/h2*3-14H,1-2H3/b2*11-9+,12-10?
InChIKeyHAQPVTUBKSABNP-CMOSCDBYSA-N
MW700.74 g/mol
LogP7.67
Rot. Bonds12

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 5356079) has the molecular formula C42H36O10 and a molecular weight of 700.74 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 CID5356079
Molecular FormulaC42H36O10
Molecular Weight700.74 g/mol
Exact Mass700.23
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.CC(=O)Oc1cccc(C=CC(=O)/C=C/c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/2C21H18O5/c2*1-15(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/h2*3-14H,1-2H3/b2*11-9+,12-10?
InChIKeyHAQPVTUBKSABNP-CMOSCDBYSA-N
XLogP7.67
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
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 5356079) 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.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 HAQPVTUBKSABNP-CMOSCDBYSA-N. The full InChI is InChI=1S/2C21H18O5/c2*1-15(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/h2*3-14H,1-2H3/b2*11-9+,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 700.74 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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 5356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).