[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate

C21H18O9 — CID 86176236

IUPAC[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)c2ccc(OC(C)=O)cc2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H18O9/c1-11(22)27-15-5-7-17(19(9-15)29-13(3)24)21(26)18-8-6-16(28-12(2)23)10-20(18)30-14(4)25/h5-10H,1-4H3
InChIKeyLBIJQSGOZFGSJP-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.62
Rot. Bonds6

About [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate

[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate (PubChem CID 86176236) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
PubChem CID86176236
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)c2ccc(OC(C)=O)cc2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H18O9/c1-11(22)27-15-5-7-17(19(9-15)29-13(3)24)21(26)18-8-6-16(28-12(2)23)10-20(18)30-14(4)25/h5-10H,1-4H3
InChIKeyLBIJQSGOZFGSJP-UHFFFAOYSA-N
XLogP2.62
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
CID 6000615
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(3-methyl-4-prop-1-en-2-ylphenyl) acetate
CID 21189087
[2,4-bis(prop-1-en-2-yloxy)phenyl]-phenylmethanone
CID 22935826
(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol
CID 157361976

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate (CID 86176236) is [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)c2ccc(OC(C)=O)cc2OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate?
The InChIKey is LBIJQSGOZFGSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O9/c1-11(22)27-15-5-7-17(19(9-15)29-13(3)24)21(26)18-8-6-16(28-12(2)23)10-20(18)30-14(4)25/h5-10H,1-4H3.
What are the key properties of [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate?
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate has a molecular weight of 414.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate is sourced from PubChem (CID 86176236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).