ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C21H22FNO2 — CID 118691403

IUPACethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cccc(F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22FNO2/c1-2-25-21(24)20-15-23(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(22)13-17/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyWTNCIYOJSOZWEI-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.05
Rot. Bonds5

About ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 118691403) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID118691403
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Nameethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cccc(F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22FNO2/c1-2-25-21(24)20-15-23(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(22)13-17/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyWTNCIYOJSOZWEI-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 118691403) is ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2cccc(F)c2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is WTNCIYOJSOZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-2-25-21(24)20-15-23(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(22)13-17/h3-10,13H,2,11-12,14-15H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 118691403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).