(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione

C17H16N2O4 — CID 68551455

IUPAC(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ncc[nH]2)cc1O
InChIInChI=1S/C17H16N2O4/c1-23-16-6-3-12(10-15(16)22)2-4-13(20)11-14(21)5-7-17-18-8-9-19-17/h2-10,22H,11H2,1H3,(H,18,19)/b4-2+,7-5+
InChIKeyDOACJSUJAXWLFJ-WSTKVMPZSA-N
MW312.33 g/mol
LogP2.38
Rot. Bonds7

About (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione (PubChem CID 68551455) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
PubChem CID68551455
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ncc[nH]2)cc1O
InChIInChI=1S/C17H16N2O4/c1-23-16-6-3-12(10-15(16)22)2-4-13(20)11-14(21)5-7-17-18-8-9-19-17/h2-10,22H,11H2,1H3,(H,18,19)/b4-2+,7-5+
InChIKeyDOACJSUJAXWLFJ-WSTKVMPZSA-N
XLogP2.38
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
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

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
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68571387
(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-(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)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione (CID 68551455) is (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ncc[nH]2)cc1O.
What is the InChIKey of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is DOACJSUJAXWLFJ-WSTKVMPZSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-23-16-6-3-12(10-15(16)22)2-4-13(20)11-14(21)5-7-17-18-8-9-19-17/h2-10,22H,11H2,1H3,(H,18,19)/b4-2+,7-5+.
What are the key properties of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 312.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68551455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).