(4-butoxycarbonylphenyl) pyridine-3-carboxylate

C17H17NO4 — CID 3239439

IUPAC(4-butoxycarbonylphenyl) pyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C17H17NO4/c1-2-3-11-21-16(19)13-6-8-15(9-7-13)22-17(20)14-5-4-10-18-12-14/h4-10,12H,2-3,11H2,1H3
InChIKeyPZAAYVHEARDRPJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.26
Rot. Bonds6

About (4-butoxycarbonylphenyl) pyridine-3-carboxylate

(4-butoxycarbonylphenyl) pyridine-3-carboxylate (PubChem CID 3239439) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4-butoxycarbonylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-butoxycarbonylphenyl) pyridine-3-carboxylate
PubChem CID3239439
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(4-butoxycarbonylphenyl) pyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C17H17NO4/c1-2-3-11-21-16(19)13-6-8-15(9-7-13)22-17(20)14-5-4-10-18-12-14/h4-10,12H,2-3,11H2,1H3
InChIKeyPZAAYVHEARDRPJ-UHFFFAOYSA-N
XLogP3.26
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonylphenyl) pyridine-3-carboxylate?
The IUPAC name of (4-butoxycarbonylphenyl) pyridine-3-carboxylate (CID 3239439) is (4-butoxycarbonylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-butoxycarbonylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (4-butoxycarbonylphenyl) pyridine-3-carboxylate is CCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of (4-butoxycarbonylphenyl) pyridine-3-carboxylate?
The InChIKey is PZAAYVHEARDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-3-11-21-16(19)13-6-8-15(9-7-13)22-17(20)14-5-4-10-18-12-14/h4-10,12H,2-3,11H2,1H3.
What are the key properties of (4-butoxycarbonylphenyl) pyridine-3-carboxylate?
(4-butoxycarbonylphenyl) pyridine-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 3239439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).