diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate

C28H28N2O8 — CID 102532093

IUPACdiethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)nc(C(=O)OCC)c3)cc2)cc(C(=O)OCC)n1
InChIInChI=1S/C28H28N2O8/c1-5-35-25(31)21-13-19(14-22(29-21)26(32)36-6-2)17-9-11-18(12-10-17)20-15-23(27(33)37-7-3)30-24(16-20)28(34)38-8-4/h9-16H,5-8H2,1-4H3
InChIKeyNUZOQNUVOKOYOD-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.52
Rot. Bonds10

About diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate

diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate (PubChem CID 102532093) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
PubChem CID102532093
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Namediethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)nc(C(=O)OCC)c3)cc2)cc(C(=O)OCC)n1
InChIInChI=1S/C28H28N2O8/c1-5-35-25(31)21-13-19(14-22(29-21)26(32)36-6-2)17-9-11-18(12-10-17)20-15-23(27(33)37-7-3)30-24(16-20)28(34)38-8-4/h9-16H,5-8H2,1-4H3
InChIKeyNUZOQNUVOKOYOD-UHFFFAOYSA-N
XLogP4.52
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate (CID 102532093) is diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)nc(C(=O)OCC)c3)cc2)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
The InChIKey is NUZOQNUVOKOYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-5-35-25(31)21-13-19(14-22(29-21)26(32)36-6-2)17-9-11-18(12-10-17)20-15-23(27(33)37-7-3)30-24(16-20)28(34)38-8-4/h9-16H,5-8H2,1-4H3.
What are the key properties of diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate has a molecular weight of 520.54 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 102532093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).