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

C22H24FNO2 — CID 129233425

IUPACethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2C)CN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24FNO2/c1-3-26-22(25)20-11-12-24(14-17-7-5-4-6-8-17)15-21(20)19-10-9-18(23)13-16(19)2/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyTVBKTAMWGJZJFA-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.36
Rot. Bonds5

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

ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 129233425) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID129233425
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Nameethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2C)CN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24FNO2/c1-3-26-22(25)20-11-12-24(14-17-7-5-4-6-8-17)15-21(20)19-10-9-18(23)13-16(19)2/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyTVBKTAMWGJZJFA-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate (CID 129233425) is ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2C)CN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is TVBKTAMWGJZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-3-26-22(25)20-11-12-24(14-17-7-5-4-6-8-17)15-21(20)19-10-9-18(23)13-16(19)2/h4-10,13H,3,11-12,14-15H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 129233425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).