bis(4-acetylphenyl) pyridine-2,6-dicarboxylate

C23H17NO6 — CID 4647078

IUPACbis(4-acetylphenyl) pyridine-2,6-dicarboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C23H17NO6/c1-14(25)16-6-10-18(11-7-16)29-22(27)20-4-3-5-21(24-20)23(28)30-19-12-8-17(9-13-19)15(2)26/h3-13H,1-2H3
InChIKeyWWRFRKHWMXAYEQ-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.93
Rot. Bonds6

About bis(4-acetylphenyl) pyridine-2,6-dicarboxylate

bis(4-acetylphenyl) pyridine-2,6-dicarboxylate (PubChem CID 4647078) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is bis(4-acetylphenyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(4-acetylphenyl) pyridine-2,6-dicarboxylate
PubChem CID4647078
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Namebis(4-acetylphenyl) pyridine-2,6-dicarboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C23H17NO6/c1-14(25)16-6-10-18(11-7-16)29-22(27)20-4-3-5-21(24-20)23(28)30-19-12-8-17(9-13-19)15(2)26/h3-13H,1-2H3
InChIKeyWWRFRKHWMXAYEQ-UHFFFAOYSA-N
XLogP3.93
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 6-methylpyridine-2-carboxylate
CID 31701088
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
bis(4-cyanophenyl) pyridine-2,6-dicarboxylate
CID 1150999
(4-acetylphenyl) 3-methylbenzoate
CID 795319
2-O-(4-fluorophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate
CID 3652370
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408
(4-cyanophenyl) 6-methylpyridine-2-carboxylate
CID 31704187
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565

Frequently Asked Questions

What is the IUPAC name of bis(4-acetylphenyl) pyridine-2,6-dicarboxylate?
The IUPAC name of bis(4-acetylphenyl) pyridine-2,6-dicarboxylate (CID 4647078) is bis(4-acetylphenyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis(4-acetylphenyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for bis(4-acetylphenyl) pyridine-2,6-dicarboxylate is CC(=O)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of bis(4-acetylphenyl) pyridine-2,6-dicarboxylate?
The InChIKey is WWRFRKHWMXAYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-14(25)16-6-10-18(11-7-16)29-22(27)20-4-3-5-21(24-20)23(28)30-19-12-8-17(9-13-19)15(2)26/h3-13H,1-2H3.
What are the key properties of bis(4-acetylphenyl) pyridine-2,6-dicarboxylate?
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate has a molecular weight of 403.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-acetylphenyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 4647078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).