(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione

C20H19NO4 — CID 58556825

IUPAC(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cncc(C)c2)ccc1O
InChIInChI=1S/C20H19NO4/c1-14-9-16(13-21-12-14)4-7-18(23)11-17(22)6-3-15-5-8-19(24)20(10-15)25-2/h3-10,12-13,24H,11H2,1-2H3/b6-3+,7-4+
InChIKeyYDWRDTRSLOJUPA-XOKGJFMYSA-N
MW337.38 g/mol
LogP3.36
Rot. Bonds7

About (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione (PubChem CID 58556825) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione
PubChem CID58556825
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2cncc(C)c2)ccc1O
InChIInChI=1S/C20H19NO4/c1-14-9-16(13-21-12-14)4-7-18(23)11-17(22)6-3-15-5-8-19(24)20(10-15)25-2/h3-10,12-13,24H,11H2,1-2H3/b6-3+,7-4+
InChIKeyYDWRDTRSLOJUPA-XOKGJFMYSA-N
XLogP3.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(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,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(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)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione (CID 58556825) is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cncc(C)c2)ccc1O.
What is the InChIKey of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione?
The InChIKey is YDWRDTRSLOJUPA-XOKGJFMYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14-9-16(13-21-12-14)4-7-18(23)11-17(22)6-3-15-5-8-19(24)20(10-15)25-2/h3-10,12-13,24H,11H2,1-2H3/b6-3+,7-4+.
What are the key properties of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione has a molecular weight of 337.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-methyl-3-pyridinyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 58556825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).