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

C24H31NO4 — CID 91710093

IUPAC2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1
InChIInChI=1S/C24H31NO4/c1-2-3-4-5-6-10-18-28-23(26)21-16-11-17-22(25-21)24(27)29-19-12-15-20-13-8-7-9-14-20/h7-9,11,13-14,16-17H,2-6,10,12,15,18-19H2,1H3
InChIKeyFUCFFBUTSKYAES-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.39
Rot. Bonds13

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

2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate (PubChem CID 91710093) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
PubChem CID91710093
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1
InChIInChI=1S/C24H31NO4/c1-2-3-4-5-6-10-18-28-23(26)21-16-11-17-22(25-21)24(27)29-19-12-15-20-13-8-7-9-14-20/h7-9,11,13-14,16-17H,2-6,10,12,15,18-19H2,1H3
InChIKeyFUCFFBUTSKYAES-UHFFFAOYSA-N
XLogP5.39
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
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-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate (CID 91710093) is 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate is CCCCCCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1.
What is the InChIKey of 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
The InChIKey is FUCFFBUTSKYAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-3-4-5-6-10-18-28-23(26)21-16-11-17-22(25-21)24(27)29-19-12-15-20-13-8-7-9-14-20/h7-9,11,13-14,16-17H,2-6,10,12,15,18-19H2,1H3.
What are the key properties of 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate?
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91710093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).