[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate

C25H28O7 — CID 71329120

IUPAC[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)CC(CCc2ccc(OC(C)=O)cc2)OC(C)=O)cc1
InChIInChI=1S/C25H28O7/c1-17(26)30-23-11-5-20(6-12-23)4-10-22(29)16-25(32-19(3)28)15-9-21-7-13-24(14-8-21)31-18(2)27/h5-8,11-14,25H,4,9-10,15-16H2,1-3H3
InChIKeyUEABPPIERVPDQK-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.99
Rot. Bonds11

About [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate

[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate (PubChem CID 71329120) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate
PubChem CID71329120
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)CC(CCc2ccc(OC(C)=O)cc2)OC(C)=O)cc1
InChIInChI=1S/C25H28O7/c1-17(26)30-23-11-5-20(6-12-23)4-10-22(29)16-25(32-19(3)28)15-9-21-7-13-24(14-8-21)31-18(2)27/h5-8,11-14,25H,4,9-10,15-16H2,1-3H3
InChIKeyUEABPPIERVPDQK-UHFFFAOYSA-N
XLogP3.99
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
[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
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
CID 46918951
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-(4-diazo-3-oxobutyl)phenyl] acetate
CID 71365535
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
(4-decylphenyl) acetate
CID 57064765
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204

Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate?
The IUPAC name of [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate (CID 71329120) is [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate.
What is the SMILES notation for [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate?
The canonical SMILES for [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate is CC(=O)Oc1ccc(CCC(=O)CC(CCc2ccc(OC(C)=O)cc2)OC(C)=O)cc1.
What is the InChIKey of [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate?
The InChIKey is UEABPPIERVPDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-17(26)30-23-11-5-20(6-12-23)4-10-22(29)16-25(32-19(3)28)15-9-21-7-13-24(14-8-21)31-18(2)27/h5-8,11-14,25H,4,9-10,15-16H2,1-3H3.
What are the key properties of [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate?
[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate has a molecular weight of 440.49 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate is sourced from PubChem (CID 71329120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).