7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione

C20H20O6 — CID 91344593

IUPAC7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione
SMILESCOc1cc(C(O)CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O
InChIInChI=1S/C20H20O6/c1-26-20-10-14(5-9-18(20)24)19(25)12-17(23)11-16(22)8-4-13-2-6-15(21)7-3-13/h2-10,19,21,24-25H,11-12H2,1H3
InChIKeyZWPXZJKGJZKBPV-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.77
Rot. Bonds8

About 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione

7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione (PubChem CID 91344593) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione.

Molecular Properties

Compound Name7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione
PubChem CID91344593
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione
SMILESCOc1cc(C(O)CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O
InChIInChI=1S/C20H20O6/c1-26-20-10-14(5-9-18(20)24)19(25)12-17(23)11-16(22)8-4-13-2-6-15(21)7-3-13/h2-10,19,21,24-25H,11-12H2,1H3
InChIKeyZWPXZJKGJZKBPV-UHFFFAOYSA-N
XLogP2.77
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.77
H-Bond Donors ≤ 53
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'}

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Related Compounds

(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
CID 141480081
(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
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)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one
CID 22297482
(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
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
The IUPAC name of 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione (CID 91344593) is 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione.
What is the SMILES notation for 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
The canonical SMILES for 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione is COc1cc(C(O)CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O.
What is the InChIKey of 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
The InChIKey is ZWPXZJKGJZKBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-26-20-10-14(5-9-18(20)24)19(25)12-17(23)11-16(22)8-4-13-2-6-15(21)7-3-13/h2-10,19,21,24-25H,11-12H2,1H3.
What are the key properties of 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione?
7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione has a molecular weight of 356.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-1-ene-3,5-dione is sourced from PubChem (CID 91344593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).