1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione

C19H17NO4 — CID 68555102

IUPAC1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccccn2)ccc1O
InChIInChI=1S/C19H17NO4/c1-24-19-12-14(6-10-18(19)23)5-8-16(21)13-17(22)9-7-15-4-2-3-11-20-15/h2-12,23H,13H2,1H3
InChIKeyZSVGUEGMAWUMSW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.05
Rot. Bonds7

About 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione

1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione (PubChem CID 68555102) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
PubChem CID68555102
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccccn2)ccc1O
InChIInChI=1S/C19H17NO4/c1-24-19-12-14(6-10-18(19)23)5-8-16(21)13-17(22)9-7-15-4-2-3-11-20-15/h2-12,23H,13H2,1H3
InChIKeyZSVGUEGMAWUMSW-UHFFFAOYSA-N
XLogP3.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.05
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

benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
1-[4-hydroxy-3-(methoxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67388142
CID 174827534
CID 174827534
(E)-6-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethylidene)hex-5-ene-2,4-dione
CID 68546590
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione (CID 68555102) is 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)CC(=O)C=Cc2ccccn2)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione?
The InChIKey is ZSVGUEGMAWUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-24-19-12-14(6-10-18(19)23)5-8-16(21)13-17(22)9-7-15-4-2-3-11-20-15/h2-12,23H,13H2,1H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione?
1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione has a molecular weight of 323.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68555102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).