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

C26H33F2NO8 — CID 10885892

IUPAC5-O-(butanoyloxymethyl) 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)OCOC(=O)CCC)C1c1ccccc1OC(F)F
InChIInChI=1S/C26H33F2NO8/c1-5-9-20(30)35-15-36-25(32)22-17(4)29-16(3)21(24(31)34-14-13-33-12-6-2)23(22)18-10-7-8-11-19(18)37-26(27)28/h7-8,10-11,23,26,29H,5-6,9,12-15H2,1-4H3
InChIKeyWQLATUKCVGOWQT-UHFFFAOYSA-N
MW525.55 g/mol
LogP4.34
Rot. Bonds14

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

5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10885892) has the molecular formula C26H33F2NO8 and a molecular weight of 525.55 g/mol. Its IUPAC name is 5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10885892
Molecular FormulaC26H33F2NO8
Molecular Weight525.55 g/mol
Exact Mass525.22
IUPAC Name5-O-(butanoyloxymethyl) 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)OCOC(=O)CCC)C1c1ccccc1OC(F)F
InChIInChI=1S/C26H33F2NO8/c1-5-9-20(30)35-15-36-25(32)22-17(4)29-16(3)21(24(31)34-14-13-33-12-6-2)23(22)18-10-7-8-11-19(18)37-26(27)28/h7-8,10-11,23,26,29H,5-6,9,12-15H2,1-4H3
InChIKeyWQLATUKCVGOWQT-UHFFFAOYSA-N
XLogP4.34
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 78319073
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 71816372
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
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 167600109
methoxymethyl 4-(2-fluorophenyl)-2,6-dimethyl-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 21364284
prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652495
2-methylpropyl (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7819283
2-methoxyethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449006
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663

Frequently Asked Questions

What is the IUPAC name of 5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10885892) is 5-O-(butanoyloxymethyl) 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-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(butanoyloxymethyl) 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)OCOC(=O)CCC)C1c1ccccc1OC(F)F.
What is the InChIKey of 5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WQLATUKCVGOWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO8/c1-5-9-20(30)35-15-36-25(32)22-17(4)29-16(3)21(24(31)34-14-13-33-12-6-2)23(22)18-10-7-8-11-19(18)37-26(27)28/h7-8,10-11,23,26,29H,5-6,9,12-15H2,1-4H3.
What are the key properties of 5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 525.55 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(butanoyloxymethyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10885892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).