ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C21H26F2N2O4 — CID 139687706

IUPACethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC(C)C)C1c1ccccc1OC(F)F
InChIInChI=1S/C21H26F2N2O4/c1-6-28-20(27)17-13(5)25-12(4)16(19(26)24-11(2)3)18(17)14-9-7-8-10-15(14)29-21(22)23/h7-11,18,21,25H,6H2,1-5H3,(H,24,26)
InChIKeyWPXLQQXPNGSNHP-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.61
Rot. Bonds7

About ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 139687706) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID139687706
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nameethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC(C)C)C1c1ccccc1OC(F)F
InChIInChI=1S/C21H26F2N2O4/c1-6-28-20(27)17-13(5)25-12(4)16(19(26)24-11(2)3)18(17)14-9-7-8-10-15(14)29-21(22)23/h7-11,18,21,25H,6H2,1-5H3,(H,24,26)
InChIKeyWPXLQQXPNGSNHP-UHFFFAOYSA-N
XLogP3.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10885892
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 78319073
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
2-methylpropyl (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7819283
prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652495
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
CID 10146930

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 139687706) is ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)NC(C)C)C1c1ccccc1OC(F)F.
What is the InChIKey of ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WPXLQQXPNGSNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-6-28-20(27)17-13(5)25-12(4)16(19(26)24-11(2)3)18(17)14-9-7-8-10-15(14)29-21(22)23/h7-11,18,21,25H,6H2,1-5H3,(H,24,26).
What are the key properties of ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 139687706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).