2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate

C20H23NO4 — CID 91710089

IUPAC2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1
InChIInChI=1S/C20H23NO4/c1-2-3-14-24-19(22)17-12-7-13-18(21-17)20(23)25-15-8-11-16-9-5-4-6-10-16/h4-7,9-10,12-13H,2-3,8,11,14-15H2,1H3
InChIKeyAJBMVWNXJMRHID-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.83
Rot. Bonds9

About 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate

2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate (PubChem CID 91710089) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
PubChem CID91710089
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1
InChIInChI=1S/C20H23NO4/c1-2-3-14-24-19(22)17-12-7-13-18(21-17)20(23)25-15-8-11-16-9-5-4-6-10-16/h4-7,9-10,12-13H,2-3,8,11,14-15H2,1H3
InChIKeyAJBMVWNXJMRHID-UHFFFAOYSA-N
XLogP3.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate
CID 91712367
6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724902
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
6-O-(2,2-dimethylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91724904
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925
6-O-(2-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate (CID 91710089) is 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate is CCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1.
What is the InChIKey of 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
The InChIKey is AJBMVWNXJMRHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-14-24-19(22)17-12-7-13-18(21-17)20(23)25-15-8-11-16-9-5-4-6-10-16/h4-7,9-10,12-13H,2-3,8,11,14-15H2,1H3.
What are the key properties of 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91710089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).