1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

C22H22O6 — CID 68553890

IUPAC1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2c(OC)cccc2OC)cc1O
InChIInChI=1S/C22H22O6/c1-26-20-5-4-6-21(27-2)18(20)11-10-17(24)14-16(23)9-7-15-8-12-22(28-3)19(25)13-15/h4-13,25H,14H2,1-3H3
InChIKeyMYMWZQLEEWDMSZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.67
Rot. Bonds9

About 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68553890) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68553890
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)CC(=O)C=Cc2c(OC)cccc2OC)cc1O
InChIInChI=1S/C22H22O6/c1-26-20-5-4-6-21(27-2)18(20)11-10-17(24)14-16(23)9-7-15-8-12-22(28-3)19(25)13-15/h4-13,25H,14H2,1-3H3
InChIKeyMYMWZQLEEWDMSZ-UHFFFAOYSA-N
XLogP3.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.67
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'}

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Related Compounds

(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68571387
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
CID 68551455
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68553890) is 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1ccc(C=CC(=O)CC(=O)C=Cc2c(OC)cccc2OC)cc1O.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is MYMWZQLEEWDMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-26-20-5-4-6-21(27-2)18(20)11-10-17(24)14-16(23)9-7-15-8-12-22(28-3)19(25)13-15/h4-13,25H,14H2,1-3H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione?
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 382.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68553890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).