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

C22H22O7 — CID 118722821

IUPAC(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C22H22O7/c1-27-20-11-15(12-21(28-2)22(20)29-3)5-8-17(24)13-16(23)7-4-14-6-9-18(25)19(26)10-14/h4-12,25-26H,13H2,1-3H3/b7-4+,8-5+
InChIKeyLFRPIEBOCOLPAZ-NSLJXJERSA-N
MW398.41 g/mol
LogP3.38
Rot. Bonds9

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

(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 118722821) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID118722821
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C22H22O7/c1-27-20-11-15(12-21(28-2)22(20)29-3)5-8-17(24)13-16(23)7-4-14-6-9-18(25)19(26)10-14/h4-12,25-26H,13H2,1-3H3/b7-4+,8-5+
InChIKeyLFRPIEBOCOLPAZ-NSLJXJERSA-N
XLogP3.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(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
(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
CID 174827534
CID 174827534
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
(E)-3-(3,4-dihydroxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359510
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(3,4-dihydroxyphenyl)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359873

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 118722821) is (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC.
What is the InChIKey of (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is LFRPIEBOCOLPAZ-NSLJXJERSA-N. The full InChI is InChI=1S/C22H22O7/c1-27-20-11-15(12-21(28-2)22(20)29-3)5-8-17(24)13-16(23)7-4-14-6-9-18(25)19(26)10-14/h4-12,25-26H,13H2,1-3H3/b7-4+,8-5+.
What are the key properties of (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 398.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 118722821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).