butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C20H24N2O4 — CID 10665958

IUPACbutyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCC)ccn2)c1
InChIInChI=1S/C20H24N2O4/c1-3-5-11-25-19(23)15-7-9-21-17(13-15)18-14-16(8-10-22-18)20(24)26-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyXJRBANJUKBOCLR-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.06
Rot. Bonds9

About butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 10665958) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID10665958
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebutyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCC)ccn2)c1
InChIInChI=1S/C20H24N2O4/c1-3-5-11-25-19(23)15-7-9-21-17(13-15)18-14-16(8-10-22-18)20(24)26-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyXJRBANJUKBOCLR-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 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 10665958) is butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is CCCCOC(=O)c1ccnc(-c2cc(C(=O)OCCCC)ccn2)c1.
What is the InChIKey of butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is XJRBANJUKBOCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-5-11-25-19(23)15-7-9-21-17(13-15)18-14-16(8-10-22-18)20(24)26-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
butyl 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-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 2-(4-butoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 10665958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).