ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

C21H29NO2 — CID 102046008

IUPACethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCCCCCN1C=CC(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C21H29NO2/c1-4-6-7-11-15-22-16-14-19(18-12-9-8-10-13-18)20(17(22)3)21(23)24-5-2/h8-10,12-14,16,19H,4-7,11,15H2,1-3H3
InChIKeyIWNNPWOPJGBYRU-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.02
Rot. Bonds8

About ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 102046008) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID102046008
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCCCCCN1C=CC(c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C21H29NO2/c1-4-6-7-11-15-22-16-14-19(18-12-9-8-10-13-18)20(17(22)3)21(23)24-5-2/h8-10,12-14,16,19H,4-7,11,15H2,1-3H3
InChIKeyIWNNPWOPJGBYRU-UHFFFAOYSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.02
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

ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
CID 20741909
ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate
CID 122234369
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 2-hydroxy-6-methyl-4-phenyl-1,3-dipropyl-2,4-dihydropyrimidine-5-carboxylate
CID 174676086
ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
CID 135039627
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 10644011
methyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 102526319
ethyl 2-(fluoromethyl)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3-carboxylate
CID 126649743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (CID 102046008) is ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is CCCCCCN1C=CC(c2ccccc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is IWNNPWOPJGBYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-6-7-11-15-22-16-14-19(18-12-9-8-10-13-18)20(17(22)3)21(23)24-5-2/h8-10,12-14,16,19H,4-7,11,15H2,1-3H3.
What are the key properties of ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 102046008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).