1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H15NO6 — CID 67107021

IUPAC1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H15NO6/c21-15-5-1-13(2-6-15)3-7-17(23)12-18(24)8-4-14-11-16(22)9-10-19(14)20(25)26/h1-11,21-22H,12H2
InChIKeyUFEQXTBGESFALG-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.26
Rot. Bonds7

About 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67107021) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67107021
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H15NO6/c21-15-5-1-13(2-6-15)3-7-17(23)12-18(24)8-4-14-11-16(22)9-10-19(14)20(25)26/h1-11,21-22H,12H2
InChIKeyUFEQXTBGESFALG-UHFFFAOYSA-N
XLogP3.26
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
(E)-3-(5-hydroxy-2-nitrophenyl)prop-2-enamide
CID 70400933
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107688
1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107191
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
3-ethenyl-4-nitrophenol
CID 18352402
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
CID 67107617
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 67107021) is 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is UFEQXTBGESFALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c21-15-5-1-13(2-6-15)3-7-17(23)12-18(24)8-4-14-11-16(22)9-10-19(14)20(25)26/h1-11,21-22H,12H2.
What are the key properties of 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 353.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67107021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).