[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate

C25H24O9 — CID 141361443

IUPAC[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C25H24O9/c1-15(26)31-22-11-7-19(13-24(22)33-17(3)28)5-9-21(30)10-6-20-8-12-23(32-16(2)27)25(14-20)34-18(4)29/h5,7-9,11-14H,6,10H2,1-4H3/b9-5+
InChIKeyOJEYYHLXPAOMPW-WEVVVXLNSA-N
MW468.46 g/mol
LogP3.60
Rot. Bonds9

About [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate

[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate (PubChem CID 141361443) has the molecular formula C25H24O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
PubChem CID141361443
Molecular FormulaC25H24O9
Molecular Weight468.46 g/mol
Exact Mass468.14
IUPAC Name[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C25H24O9/c1-15(26)31-22-11-7-19(13-24(22)33-17(3)28)5-9-21(30)10-6-20-8-12-23(32-16(2)27)25(14-20)34-18(4)29/h5,7-9,11-14H,6,10H2,1-4H3/b9-5+
InChIKeyOJEYYHLXPAOMPW-WEVVVXLNSA-N
XLogP3.60
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate
CID 129214516
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
CID 58348856
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 70258504
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate (CID 141361443) is [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
The InChIKey is OJEYYHLXPAOMPW-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H24O9/c1-15(26)31-22-11-7-19(13-24(22)33-17(3)28)5-9-21(30)10-6-20-8-12-23(32-16(2)27)25(14-20)34-18(4)29/h5,7-9,11-14H,6,10H2,1-4H3/b9-5+.
What are the key properties of [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate?
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate has a molecular weight of 468.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate is sourced from PubChem (CID 141361443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).