methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C18H18BrFN2O3 — CID 11668674

IUPACmethyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)C(C#N)=C(C)N1
InChIInChI=1S/C18H18BrFN2O3/c1-10-13(9-21)16(12-5-4-11(20)8-14(12)19)17(18(23)25-3)15(22-10)6-7-24-2/h4-5,8,16,22H,6-7H2,1-3H3
InChIKeyYNHYXZWYBZMHDF-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11668674) has the molecular formula C18H18BrFN2O3 and a molecular weight of 409.26 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID11668674
Molecular FormulaC18H18BrFN2O3
Molecular Weight409.26 g/mol
Exact Mass408.05
IUPAC Namemethyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)C(C#N)=C(C)N1
InChIInChI=1S/C18H18BrFN2O3/c1-10-13(9-21)16(12-5-4-11(20)8-14(12)19)17(18(23)25-3)15(22-10)6-7-24-2/h4-5,8,16,22H,6-7H2,1-3H3
InChIKeyYNHYXZWYBZMHDF-UHFFFAOYSA-N
XLogP3.54
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate
CID 141147973
butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11676472
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70323112
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11501673
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
butyl 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70321400
methyl 5-cyano-4-(3,4-difluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322255
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022190

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 11668674) is methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COCCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)C(C#N)=C(C)N1.
What is the InChIKey of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YNHYXZWYBZMHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O3/c1-10-13(9-21)16(12-5-4-11(20)8-14(12)19)17(18(23)25-3)15(22-10)6-7-24-2/h4-5,8,16,22H,6-7H2,1-3H3.
What are the key properties of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 409.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11668674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).