diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate

C25H21NO4 — CID 118949144

IUPACdiethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(=O)OCC)n1
InChIInChI=1S/C25H21NO4/c1-3-29-24(27)21-14-18(15-22(26-21)25(28)30-4-2)23-19-11-7-5-9-16(19)13-17-10-6-8-12-20(17)23/h5-15H,3-4H2,1-2H3
InChIKeyVPAJFYDRRUBKDU-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.41
Rot. Bonds5

About diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate

diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate (PubChem CID 118949144) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate
PubChem CID118949144
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Namediethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(=O)OCC)n1
InChIInChI=1S/C25H21NO4/c1-3-29-24(27)21-14-18(15-22(26-21)25(28)30-4-2)23-19-11-7-5-9-16(19)13-17-10-6-8-12-20(17)23/h5-15H,3-4H2,1-2H3
InChIKeyVPAJFYDRRUBKDU-UHFFFAOYSA-N
XLogP5.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate (CID 118949144) is diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate is CCOC(=O)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate?
The InChIKey is VPAJFYDRRUBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-3-29-24(27)21-14-18(15-22(26-21)25(28)30-4-2)23-19-11-7-5-9-16(19)13-17-10-6-8-12-20(17)23/h5-15H,3-4H2,1-2H3.
What are the key properties of diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate?
diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate has a molecular weight of 399.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate is sourced from PubChem (CID 118949144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).