methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate

C21H20FNO2 — CID 54097491

IUPACmethyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO2/c1-13-18(15-7-5-4-6-8-15)20(16-9-11-17(22)12-10-16)19(14(2)23-13)21(24)25-3/h4-12,19-20H,1-3H3
InChIKeyMYDMTEBDYDMASB-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.60
Rot. Bonds3

About methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate

methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 54097491) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate
PubChem CID54097491
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Namemethyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO2/c1-13-18(15-7-5-4-6-8-15)20(16-9-11-17(22)12-10-16)19(14(2)23-13)21(24)25-3/h4-12,19-20H,1-3H3
InChIKeyMYDMTEBDYDMASB-UHFFFAOYSA-N
XLogP4.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
CID 118724460
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417433
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417434
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417439
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417440
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
cyclohexylmethyl 4-(2-fluorophenyl)-2-methyl-6-oxo-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145917255
cyclohexylmethyl 4-(2,4-difluorophenyl)-2-methyl-6-oxo-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145917277
cyclohexylmethyl 4-(2,3-difluorophenyl)-2-methyl-6-oxo-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145917278
methyl 4-(2-fluorophenyl)-2-methyl-6-oxo-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145919015
Methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 12940310

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate (CID 54097491) is methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(c2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is MYDMTEBDYDMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-13-18(15-7-5-4-6-8-15)20(16-9-11-17(22)12-10-16)19(14(2)23-13)21(24)25-3/h4-12,19-20H,1-3H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate?
methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54097491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).