[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate

C57H46O9 — CID 89023163

IUPAC[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate
SMILESCC(=O)c1cccc(C(C)C(=O)Oc2cc(/C=C/c3ccc(OC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc3)cc(OC(=O)C(C)c3cccc(C(=O)c4ccccc4)c3)c2)c1
InChIInChI=1S/C57H46O9/c1-36(44-18-11-21-47(32-44)39(4)58)56(62)65-51-30-41(31-52(35-51)66-57(63)38(3)46-20-13-23-49(34-46)54(60)43-16-9-6-10-17-43)25-24-40-26-28-50(29-27-40)64-55(61)37(2)45-19-12-22-48(33-45)53(59)42-14-7-5-8-15-42/h5-38H,1-4H3/b25-24+
InChIKeyWHXAFKZWCOGJMJ-OCOZRVBESA-N
MW874.99 g/mol
LogP11.65
Rot. Bonds16

About [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate

[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate (PubChem CID 89023163) has the molecular formula C57H46O9 and a molecular weight of 874.99 g/mol. Its IUPAC name is [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate.

Molecular Properties

Compound Name[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate
PubChem CID89023163
Molecular FormulaC57H46O9
Molecular Weight874.99 g/mol
Exact Mass874.31
IUPAC Name[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate
SMILESCC(=O)c1cccc(C(C)C(=O)Oc2cc(/C=C/c3ccc(OC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc3)cc(OC(=O)C(C)c3cccc(C(=O)c4ccccc4)c3)c2)c1
InChIInChI=1S/C57H46O9/c1-36(44-18-11-21-47(32-44)39(4)58)56(62)65-51-30-41(31-52(35-51)66-57(63)38(3)46-20-13-23-49(34-46)54(60)43-16-9-6-10-17-43)25-24-40-26-28-50(29-27-40)64-55(61)37(2)45-19-12-22-48(33-45)53(59)42-14-7-5-8-15-42/h5-38H,1-4H3/b25-24+
InChIKeyWHXAFKZWCOGJMJ-OCOZRVBESA-N
XLogP11.65
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.99
LogP ≤ 511.65
H-Bond Donors ≤ 50
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

(2,3-dimethylphenyl) (2R)-2-(3-benzoylphenyl)propanoate
CID 1019512
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate
CID 149082567
[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate
CID 137136077
1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
CID 158675776
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate?
The IUPAC name of [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate (CID 89023163) is [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate.
What is the SMILES notation for [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate?
The canonical SMILES for [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate is CC(=O)c1cccc(C(C)C(=O)Oc2cc(/C=C/c3ccc(OC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc3)cc(OC(=O)C(C)c3cccc(C(=O)c4ccccc4)c3)c2)c1.
What is the InChIKey of [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate?
The InChIKey is WHXAFKZWCOGJMJ-OCOZRVBESA-N. The full InChI is InChI=1S/C57H46O9/c1-36(44-18-11-21-47(32-44)39(4)58)56(62)65-51-30-41(31-52(35-51)66-57(63)38(3)46-20-13-23-49(34-46)54(60)43-16-9-6-10-17-43)25-24-40-26-28-50(29-27-40)64-55(61)37(2)45-19-12-22-48(33-45)53(59)42-14-7-5-8-15-42/h5-38H,1-4H3/b25-24+.
What are the key properties of [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate?
[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate has a molecular weight of 874.99 g/mol, XLogP of 11.65, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate is sourced from PubChem (CID 89023163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).