[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate

C33H24O6 — CID 45276598

IUPAC[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)CC(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H24O6/c34-28(17-11-24-13-19-30(20-14-24)38-32(36)26-7-3-1-4-8-26)23-29(35)18-12-25-15-21-31(22-16-25)39-33(37)27-9-5-2-6-10-27/h1-22H,23H2/b17-11+,18-12+
InChIKeyGPELDDFWTOTDLP-JYFOCSDGSA-N
MW516.55 g/mol
LogP6.38
Rot. Bonds10

About [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate

[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate (PubChem CID 45276598) has the molecular formula C33H24O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
PubChem CID45276598
Molecular FormulaC33H24O6
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)CC(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H24O6/c34-28(17-11-24-13-19-30(20-14-24)38-32(36)26-7-3-1-4-8-26)23-29(35)18-12-25-15-21-31(22-16-25)39-33(37)27-9-5-2-6-10-27/h1-22H,23H2/b17-11+,18-12+
InChIKeyGPELDDFWTOTDLP-JYFOCSDGSA-N
XLogP6.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276439
[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
CID 54020846
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
CID 174998337
phenyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410543
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
phenyl 4-[(E)-but-1-enyl]benzoate
CID 19373818
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
The IUPAC name of [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate (CID 45276598) is [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
The canonical SMILES for [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)CC(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
The InChIKey is GPELDDFWTOTDLP-JYFOCSDGSA-N. The full InChI is InChI=1S/C33H24O6/c34-28(17-11-24-13-19-30(20-14-24)38-32(36)26-7-3-1-4-8-26)23-29(35)18-12-25-15-21-31(22-16-25)39-33(37)27-9-5-2-6-10-27/h1-22H,23H2/b17-11+,18-12+.
What are the key properties of [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate has a molecular weight of 516.55 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate is sourced from PubChem (CID 45276598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).