[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate

C32H24O9 — CID 118227225

IUPAC[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)c2ccccc2OC(C)=O)c1
InChIInChI=1S/C32H24O9/c1-20(33)38-29-9-5-3-7-27(29)31(36)40-25-17-23(12-11-22-13-15-24(35)16-14-22)18-26(19-25)41-32(37)28-8-4-6-10-30(28)39-21(2)34/h3-19,35H,1-2H3/b12-11+
InChIKeyCQJWXSAQOSAHHU-VAWYXSNFSA-N
MW552.54 g/mol
LogP5.85
Rot. Bonds8

About [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate

[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate (PubChem CID 118227225) has the molecular formula C32H24O9 and a molecular weight of 552.54 g/mol. Its IUPAC name is [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
PubChem CID118227225
Molecular FormulaC32H24O9
Molecular Weight552.54 g/mol
Exact Mass552.14
IUPAC Name[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)c2ccccc2OC(C)=O)c1
InChIInChI=1S/C32H24O9/c1-20(33)38-29-9-5-3-7-27(29)31(36)40-25-17-23(12-11-22-13-15-24(35)16-14-22)18-26(19-25)41-32(37)28-8-4-6-10-30(28)39-21(2)34/h3-19,35H,1-2H3/b12-11+
InChIKeyCQJWXSAQOSAHHU-VAWYXSNFSA-N
XLogP5.85
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate
CID 85130163
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate
CID 141209141
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(4-hydroxyphenyl) 2-(4-hydroxyphenoxy)benzoate
CID 57464622
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate?
The IUPAC name of [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate (CID 118227225) is [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)c2ccccc2OC(C)=O)c1.
What is the InChIKey of [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate?
The InChIKey is CQJWXSAQOSAHHU-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H24O9/c1-20(33)38-29-9-5-3-7-27(29)31(36)40-25-17-23(12-11-22-13-15-24(35)16-14-22)18-26(19-25)41-32(37)28-8-4-6-10-30(28)39-21(2)34/h3-19,35H,1-2H3/b12-11+.
What are the key properties of [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate?
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate has a molecular weight of 552.54 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 118227225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).