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

C27H22O6 — CID 45276439

IUPAC[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H22O6/c1-32-26-17-20(11-16-25(26)30)8-13-23(29)18-22(28)12-7-19-9-14-24(15-10-19)33-27(31)21-5-3-2-4-6-21/h2-17,30H,18H2,1H3/b12-7+,13-8+
InChIKeyZQWQYOZZHRYEPB-INOXDZRUSA-N
MW442.47 g/mol
LogP4.87
Rot. Bonds9

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

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate (PubChem CID 45276439) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
PubChem CID45276439
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H22O6/c1-32-26-17-20(11-16-25(26)30)8-13-23(29)18-22(28)12-7-19-9-14-24(15-10-19)33-27(31)21-5-3-2-4-6-21/h2-17,30H,18H2,1H3/b12-7+,13-8+
InChIKeyZQWQYOZZHRYEPB-INOXDZRUSA-N
XLogP4.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
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'}

Analyze [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate with MolForge

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Related Compounds

(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
CID 174827534
CID 174827534
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67054938

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate (CID 45276439) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)ccc1O.
What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
The InChIKey is ZQWQYOZZHRYEPB-INOXDZRUSA-N. The full InChI is InChI=1S/C27H22O6/c1-32-26-17-20(11-16-25(26)30)8-13-23(29)18-22(28)12-7-19-9-14-24(15-10-19)33-27(31)21-5-3-2-4-6-21/h2-17,30H,18H2,1H3/b12-7+,13-8+.
What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate?
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate is sourced from PubChem (CID 45276439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).