1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate

C31H47NO2 — CID 54388915

IUPAC1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
SMILESCCCCCCCCCc1ccc(C(CC)OC(=O)c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C31H47NO2/c1-4-7-9-11-12-14-15-17-26-19-22-28(23-20-26)30(6-3)34-31(33)29-24-21-27(25-32-29)18-16-13-10-8-5-2/h19-25,30H,4-18H2,1-3H3
InChIKeyVFFYRXWCEORUEJ-UHFFFAOYSA-N
MW465.72 g/mol
LogP9.20
Rot. Bonds18

About 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate

1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate (PubChem CID 54388915) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate.

Molecular Properties

Compound Name1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
PubChem CID54388915
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
SMILESCCCCCCCCCc1ccc(C(CC)OC(=O)c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C31H47NO2/c1-4-7-9-11-12-14-15-17-26-19-22-28(23-20-26)30(6-3)34-31(33)29-24-21-27(25-32-29)18-16-13-10-8-5-2/h19-25,30H,4-18H2,1-3H3
InChIKeyVFFYRXWCEORUEJ-UHFFFAOYSA-N
XLogP9.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
CID 54138721
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
CID 146682367
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
1-(1-methoxypropyl)-4-octylbenzene
CID 123387673
2-aminoethyl 5-butylpyridine-2-carboxylate
CID 54300012
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105

Frequently Asked Questions

What is the IUPAC name of 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate?
The IUPAC name of 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate (CID 54388915) is 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate.
What is the SMILES notation for 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate?
The canonical SMILES for 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate is CCCCCCCCCc1ccc(C(CC)OC(=O)c2ccc(CCCCCCC)cn2)cc1.
What is the InChIKey of 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate?
The InChIKey is VFFYRXWCEORUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO2/c1-4-7-9-11-12-14-15-17-26-19-22-28(23-20-26)30(6-3)34-31(33)29-24-21-27(25-32-29)18-16-13-10-8-5-2/h19-25,30H,4-18H2,1-3H3.
What are the key properties of 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate?
1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate has a molecular weight of 465.72 g/mol, XLogP of 9.20, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate is sourced from PubChem (CID 54388915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).