1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione

C23H17NO6 — CID 102441165

IUPAC1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1O)c1cccc(C(=O)CC(=O)c2ccccc2O)n1
InChIInChI=1S/C23H17NO6/c25-18-10-3-1-6-14(18)20(27)12-22(29)16-8-5-9-17(24-16)23(30)13-21(28)15-7-2-4-11-19(15)26/h1-11,25-26H,12-13H2
InChIKeyMPBDNEDNBBOOLR-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.40
Rot. Bonds8

About 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione

1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione (PubChem CID 102441165) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione
PubChem CID102441165
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1O)c1cccc(C(=O)CC(=O)c2ccccc2O)n1
InChIInChI=1S/C23H17NO6/c25-18-10-3-1-6-14(18)20(27)12-22(29)16-8-5-9-17(24-16)23(30)13-21(28)15-7-2-4-11-19(15)26/h1-11,25-26H,12-13H2
InChIKeyMPBDNEDNBBOOLR-UHFFFAOYSA-N
XLogP3.40
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
CID 91346041
1-(2-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride
CID 140991954
1-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)propane-1,3-dione
CID 52916523
(3Z)-3-ethenyl-1-(2-hydroxyphenyl)hexa-3,5-dien-1-one
CID 144763250
(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxyphenyl)butan-1-one
CID 118239308
1-(2-hydroxyphenyl)but-3-en-1-one
CID 68794412
1-N',3-N'-bis(2-hydroxybenzoyl)propanedihydrazide
CID 21348404
1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione
CID 139237648
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione?
The IUPAC name of 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione (CID 102441165) is 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione is O=C(CC(=O)c1ccccc1O)c1cccc(C(=O)CC(=O)c2ccccc2O)n1.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione?
The InChIKey is MPBDNEDNBBOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c25-18-10-3-1-6-14(18)20(27)12-22(29)16-8-5-9-17(24-16)23(30)13-21(28)15-7-2-4-11-19(15)26/h1-11,25-26H,12-13H2.
What are the key properties of 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione?
1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione has a molecular weight of 403.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione is sourced from PubChem (CID 102441165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).