6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate

C24H20N2O8 — CID 3962733

IUPAC6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(C(=O)OCC)n3)c2)n1
InChIInChI=1S/C24H20N2O8/c1-3-31-21(27)17-10-6-12-19(25-17)23(29)33-15-8-5-9-16(14-15)34-24(30)20-13-7-11-18(26-20)22(28)32-4-2/h5-14H,3-4H2,1-2H3
InChIKeyMSMFIVZXVIHDNW-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.27
Rot. Bonds8

About 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate

6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate (PubChem CID 3962733) has the molecular formula C24H20N2O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate
PubChem CID3962733
Molecular FormulaC24H20N2O8
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Name6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(C(=O)OCC)n3)c2)n1
InChIInChI=1S/C24H20N2O8/c1-3-31-21(27)17-10-6-12-19(25-17)23(29)33-15-8-5-9-16(14-15)34-24(30)20-13-7-11-18(26-20)22(28)32-4-2/h5-14H,3-4H2,1-2H3
InChIKeyMSMFIVZXVIHDNW-UHFFFAOYSA-N
XLogP3.27
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate (CID 3962733) is 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate is CCOC(=O)c1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(C(=O)OCC)n3)c2)n1.
What is the InChIKey of 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate?
The InChIKey is MSMFIVZXVIHDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8/c1-3-31-21(27)17-10-6-12-19(25-17)23(29)33-15-8-5-9-16(14-15)34-24(30)20-13-7-11-18(26-20)22(28)32-4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate?
6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate has a molecular weight of 464.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[3-(6-ethoxycarbonylpyridine-2-carbonyl)oxyphenyl] 2-O-ethyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3962733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).