5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H39F2NO6 — CID 78319073

IUPAC5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C1c1ccccc1OC(F)F
InChIInChI=1S/C31H39F2NO6/c1-4-9-37-10-11-38-28(35)25-18(2)34-19(3)26(27(25)23-7-5-6-8-24(23)39-30(32)33)29(36)40-31-15-20-12-21(16-31)14-22(13-20)17-31/h5-8,20-22,27,30,34H,4,9-17H2,1-3H3
InChIKeyBCLWZCLLZURYMV-UHFFFAOYSA-N
MW559.65 g/mol
LogP6.00
Rot. Bonds11

About 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 78319073) has the molecular formula C31H39F2NO6 and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID78319073
Molecular FormulaC31H39F2NO6
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Name5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C1c1ccccc1OC(F)F
InChIInChI=1S/C31H39F2NO6/c1-4-9-37-10-11-38-28(35)25-18(2)34-19(3)26(27(25)23-7-5-6-8-24(23)39-30(32)33)29(36)40-31-15-20-12-21(16-31)14-22(13-20)17-31/h5-8,20-22,27,30,34H,4,9-17H2,1-3H3
InChIKeyBCLWZCLLZURYMV-UHFFFAOYSA-N
XLogP6.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10885892
2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 71816372
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
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
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
2-methoxyethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449006
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
2-ethoxyethyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105867
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 78319073) is 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C1c1ccccc1OC(F)F.
What is the InChIKey of 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BCLWZCLLZURYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2NO6/c1-4-9-37-10-11-38-28(35)25-18(2)34-19(3)26(27(25)23-7-5-6-8-24(23)39-30(32)33)29(36)40-31-15-20-12-21(16-31)14-22(13-20)17-31/h5-8,20-22,27,30,34H,4,9-17H2,1-3H3.
What are the key properties of 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 559.65 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 78319073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).