(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one

C22H22O5 — CID 126583439

IUPAC(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
SMILESC=C(/C=C/c1ccc(O)c(OC)c1)CC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22O5/c1-15(4-5-16-7-10-19(24)21(13-16)26-2)12-18(23)9-6-17-8-11-20(25)22(14-17)27-3/h4-11,13-14,24-25H,1,12H2,2-3H3/b5-4+,9-6+
InChIKeyJSDJGRHCEMSYIX-HSKKLARCSA-N
MW366.41 g/mol
LogP4.36
Rot. Bonds8

About (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one (PubChem CID 126583439) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
PubChem CID126583439
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
SMILESC=C(/C=C/c1ccc(O)c(OC)c1)CC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22O5/c1-15(4-5-16-7-10-19(24)21(13-16)26-2)12-18(23)9-6-17-8-11-20(25)22(14-17)27-3/h4-11,13-14,24-25H,1,12H2,2-3H3/b5-4+,9-6+
InChIKeyJSDJGRHCEMSYIX-HSKKLARCSA-N
XLogP4.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)-1,7-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
CID 174827534
CID 174827534
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(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-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(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
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid
CID 174756589
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one?
The IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one (CID 126583439) is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one.
What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one?
The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one is C=C(/C=C/c1ccc(O)c(OC)c1)CC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one?
The InChIKey is JSDJGRHCEMSYIX-HSKKLARCSA-N. The full InChI is InChI=1S/C22H22O5/c1-15(4-5-16-7-10-19(24)21(13-16)26-2)12-18(23)9-6-17-8-11-20(25)22(14-17)27-3/h4-11,13-14,24-25H,1,12H2,2-3H3/b5-4+,9-6+.
What are the key properties of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one?
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one has a molecular weight of 366.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one is sourced from PubChem (CID 126583439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).