butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate

C20H24N2O4 — CID 15892760

IUPACbutyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cccc(-c2cccc(C(=O)OCCCC)n2)n1
InChIInChI=1S/C20H24N2O4/c1-3-5-13-25-19(23)17-11-7-9-15(21-17)16-10-8-12-18(22-16)20(24)26-14-6-4-2/h7-12H,3-6,13-14H2,1-2H3
InChIKeySPWSRAHDOPYPTB-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.06
Rot. Bonds9

About butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate

butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate (PubChem CID 15892760) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate
PubChem CID15892760
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebutyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cccc(-c2cccc(C(=O)OCCCC)n2)n1
InChIInChI=1S/C20H24N2O4/c1-3-5-13-25-19(23)17-11-7-9-15(21-17)16-10-8-12-18(22-16)20(24)26-14-6-4-2/h7-12H,3-6,13-14H2,1-2H3
InChIKeySPWSRAHDOPYPTB-UHFFFAOYSA-N
XLogP4.06
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate (CID 15892760) is butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate is CCCCOC(=O)c1cccc(-c2cccc(C(=O)OCCCC)n2)n1.
What is the InChIKey of butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate?
The InChIKey is SPWSRAHDOPYPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-5-13-25-19(23)17-11-7-9-15(21-17)16-10-8-12-18(22-16)20(24)26-14-6-4-2/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate?
butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(6-butoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 15892760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).