ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate

C20H25NO2 — CID 122234369

IUPACethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(C2CCCCC2)C=CC1c1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-23-20(22)19-15-21(17-11-7-4-8-12-17)14-13-18(19)16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17-18H,2,4,7-8,11-12H2,1H3
InChIKeyWBFXQHSKVHBLLH-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.38
Rot. Bonds4

About ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate

ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 122234369) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID122234369
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(C2CCCCC2)C=CC1c1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-23-20(22)19-15-21(17-11-7-4-8-12-17)14-13-18(19)16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17-18H,2,4,7-8,11-12H2,1H3
InChIKeyWBFXQHSKVHBLLH-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102046008
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
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methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
ethyl (1S,8S)-bicyclo[6.2.0]dec-9-ene-9-carboxylate
CID 102411878
dimethyl 1-cyclohexyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295812
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
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cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
CID 175101977

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate (CID 122234369) is ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=CN(C2CCCCC2)C=CC1c1ccccc1.
What is the InChIKey of ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is WBFXQHSKVHBLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-23-20(22)19-15-21(17-11-7-4-8-12-17)14-13-18(19)16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17-18H,2,4,7-8,11-12H2,1H3.
What are the key properties of ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate?
ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 122234369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).