(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione

C22H20O5 — CID 141454006

IUPAC(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESC=CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIInChI=1S/C22H20O5/c1-2-13-27-22-14-17(7-12-21(22)26)6-11-20(25)15-19(24)10-5-16-3-8-18(23)9-4-16/h2-12,14,23,26H,1,13,15H2/b10-5+,11-6+
InChIKeyHKNXSRQASNEAQC-YOYBCKCWSA-N
MW364.40 g/mol
LogP3.92
Rot. Bonds9

About (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 141454006) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID141454006
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESC=CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIInChI=1S/C22H20O5/c1-2-13-27-22-14-17(7-12-21(22)26)6-11-20(25)15-19(24)10-5-16-3-8-18(23)9-4-16/h2-12,14,23,26H,1,13,15H2/b10-5+,11-6+
InChIKeyHKNXSRQASNEAQC-YOYBCKCWSA-N
XLogP3.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1-[4-hydroxy-3-(methoxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67388142
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
CID 174827534
CID 174827534
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-[3-(hydrazinylmethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87599545

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione (CID 141454006) is (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione is C=CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O.
What is the InChIKey of (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is HKNXSRQASNEAQC-YOYBCKCWSA-N. The full InChI is InChI=1S/C22H20O5/c1-2-13-27-22-14-17(7-12-21(22)26)6-11-20(25)15-19(24)10-5-16-3-8-18(23)9-4-16/h2-12,14,23,26H,1,13,15H2/b10-5+,11-6+.
What are the key properties of (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 364.40 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 141454006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).