(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione

C24H26O8 — CID 73438577

IUPAC(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C24H26O8/c1-28-19-10-15(11-20(29-2)23(19)27)6-8-17(25)14-18(26)9-7-16-12-21(30-3)24(32-5)22(13-16)31-4/h6-13,27H,14H2,1-5H3/b8-6+,9-7+
InChIKeyCEAQWKGOLKYGBS-CDJQDVQCSA-N
MW442.46 g/mol
LogP3.69
Rot. Bonds11

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

(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 73438577) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID73438577
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C24H26O8/c1-28-19-10-15(11-20(29-2)23(19)27)6-8-17(25)14-18(26)9-7-16-12-21(30-3)24(32-5)22(13-16)31-4/h6-13,27H,14H2,1-5H3/b8-6+,9-7+
InChIKeyCEAQWKGOLKYGBS-CDJQDVQCSA-N
XLogP3.69
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123132176
prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
CID 54062687
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
CID 176756027
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 73438577) is (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O.
What is the InChIKey of (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is CEAQWKGOLKYGBS-CDJQDVQCSA-N. The full InChI is InChI=1S/C24H26O8/c1-28-19-10-15(11-20(29-2)23(19)27)6-8-17(25)14-18(26)9-7-16-12-21(30-3)24(32-5)22(13-16)31-4/h6-13,27H,14H2,1-5H3/b8-6+,9-7+.
What are the key properties of (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 442.46 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 73438577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).