methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate

C20H20FNO2 — CID 177406025

IUPACmethyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2=C(F)CN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H20FNO2/c1-14-5-3-4-6-19(14)22-12-11-17(18(21)13-22)15-7-9-16(10-8-15)20(23)24-2/h3-10H,11-13H2,1-2H3
InChIKeyYPYZCJXWWYAAOZ-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.37
Rot. Bonds3

About methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate

methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate (PubChem CID 177406025) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate
PubChem CID177406025
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Namemethyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2=C(F)CN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H20FNO2/c1-14-5-3-4-6-19(14)22-12-11-17(18(21)13-22)15-7-9-16(10-8-15)20(23)24-2/h3-10H,11-13H2,1-2H3
InChIKeyYPYZCJXWWYAAOZ-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate (CID 177406025) is methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate is COC(=O)c1ccc(C2=C(F)CN(c3ccccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate?
The InChIKey is YPYZCJXWWYAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-14-5-3-4-6-19(14)22-12-11-17(18(21)13-22)15-7-9-16(10-8-15)20(23)24-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate?
methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate has a molecular weight of 325.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-1-(2-methylphenyl)-3,6-dihydro-2H-pyridin-4-yl]benzoate is sourced from PubChem (CID 177406025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).