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

C18H18N2O4 — CID 68571387

IUPAC(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cnn(C)c2)cc1O
InChIInChI=1S/C18H18N2O4/c1-20-12-14(11-19-20)4-7-16(22)10-15(21)6-3-13-5-8-18(24-2)17(23)9-13/h3-9,11-12,23H,10H2,1-2H3/b6-3+,7-4+
InChIKeyZUOWFTKCSXZBSV-XOKGJFMYSA-N
MW326.35 g/mol
LogP2.39
Rot. Bonds7

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

(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione (PubChem CID 68571387) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
PubChem CID68571387
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cnn(C)c2)cc1O
InChIInChI=1S/C18H18N2O4/c1-20-12-14(11-19-20)4-7-16(22)10-15(21)6-3-13-5-8-18(24-2)17(23)9-13/h3-9,11-12,23H,10H2,1-2H3/b6-3+,7-4+
InChIKeyZUOWFTKCSXZBSV-XOKGJFMYSA-N
XLogP2.39
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
CID 68551455
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(2-methylindazol-7-yl)prop-2-enamide
CID 45378139

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione (CID 68571387) is (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cnn(C)c2)cc1O.
What is the InChIKey of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is ZUOWFTKCSXZBSV-XOKGJFMYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20-12-14(11-19-20)4-7-16(22)10-15(21)6-3-13-5-8-18(24-2)17(23)9-13/h3-9,11-12,23H,10H2,1-2H3/b6-3+,7-4+.
What are the key properties of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 326.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68571387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).