[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate

C22H29NO2 — CID 139789920

IUPAC[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate
SMILESCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(CCC)cc2)nc1
InChIInChI=1S/C22H29NO2/c1-4-6-7-9-17(3)25-22(24)20-14-15-21(23-16-20)19-12-10-18(8-5-2)11-13-19/h10-17H,4-9H2,1-3H3/t17-/m1/s1
InChIKeyXOWICYXXHPTIJE-QGZVFWFLSA-N
MW339.48 g/mol
LogP5.83
Rot. Bonds9

About [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate

[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate (PubChem CID 139789920) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate
PubChem CID139789920
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate
SMILESCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(CCC)cc2)nc1
InChIInChI=1S/C22H29NO2/c1-4-6-7-9-17(3)25-22(24)20-14-15-21(23-16-20)19-12-10-18(8-5-2)11-13-19/h10-17H,4-9H2,1-3H3/t17-/m1/s1
InChIKeyXOWICYXXHPTIJE-QGZVFWFLSA-N
XLogP5.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.83
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

octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655702
[(2R)-nonan-2-yl] 6-[4-[5-[(2R)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655689
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
CID 54506988
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828

Frequently Asked Questions

What is the IUPAC name of [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate?
The IUPAC name of [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate (CID 139789920) is [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate?
The canonical SMILES for [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate is CCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(CCC)cc2)nc1.
What is the InChIKey of [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate?
The InChIKey is XOWICYXXHPTIJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29NO2/c1-4-6-7-9-17(3)25-22(24)20-14-15-21(23-16-20)19-12-10-18(8-5-2)11-13-19/h10-17H,4-9H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate?
[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 139789920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).