(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione

C25H28O8 — CID 155805094

IUPAC(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OC)c(/C=C/C(=O)CC(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C25H28O8/c1-28-18-12-22(30-3)20(23(13-18)31-4)9-7-16(26)11-17(27)8-10-21-24(32-5)14-19(29-2)15-25(21)33-6/h7-10,12-15H,11H2,1-6H3/b9-7+,10-8+
InChIKeyJKLFJMXEMVUNBJ-FIFLTTCUSA-N
MW456.49 g/mol
LogP3.99
Rot. Bonds12

About (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 155805094) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID155805094
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OC)c(/C=C/C(=O)CC(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C25H28O8/c1-28-18-12-22(30-3)20(23(13-18)31-4)9-7-16(26)11-17(27)8-10-21-24(32-5)14-19(29-2)15-25(21)33-6/h7-10,12-15H,11H2,1-6H3/b9-7+,10-8+
InChIKeyJKLFJMXEMVUNBJ-FIFLTTCUSA-N
XLogP3.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
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'}

Analyze (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 69485084
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-3-(2,4,6-trimethoxyphenyl)-N-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylprop-2-enamide
CID 11554730
(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 155805094) is (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(OC)c(/C=C/C(=O)CC(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is JKLFJMXEMVUNBJ-FIFLTTCUSA-N. The full InChI is InChI=1S/C25H28O8/c1-28-18-12-22(30-3)20(23(13-18)31-4)9-7-16(26)11-17(27)8-10-21-24(32-5)14-19(29-2)15-25(21)33-6/h7-10,12-15H,11H2,1-6H3/b9-7+,10-8+.
What are the key properties of (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 456.49 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 155805094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).