bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H31F2NO9 — CID 101173503

IUPACbis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCOC(=O)C(C)C)C(c2ccccc2OC(F)F)C(C(=O)OCOC(=O)C(C)C)=C(C)N1
InChIInChI=1S/C26H31F2NO9/c1-13(2)22(30)34-11-36-24(32)19-15(5)29-16(6)20(25(33)37-12-35-23(31)14(3)4)21(19)17-9-7-8-10-18(17)38-26(27)28/h7-10,13-14,21,26,29H,11-12H2,1-6H3
InChIKeyPEIRNTDKOZNZQI-UHFFFAOYSA-N
MW539.53 g/mol
LogP3.92
Rot. Bonds11

About bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 101173503) has the molecular formula C26H31F2NO9 and a molecular weight of 539.53 g/mol. Its IUPAC name is bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID101173503
Molecular FormulaC26H31F2NO9
Molecular Weight539.53 g/mol
Exact Mass539.20
IUPAC Namebis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCOC(=O)C(C)C)C(c2ccccc2OC(F)F)C(C(=O)OCOC(=O)C(C)C)=C(C)N1
InChIInChI=1S/C26H31F2NO9/c1-13(2)22(30)34-11-36-24(32)19-15(5)29-16(6)20(25(33)37-12-35-23(31)14(3)4)21(19)17-9-7-8-10-18(17)38-26(27)28/h7-10,13-14,21,26,29H,11-12H2,1-6H3
InChIKeyPEIRNTDKOZNZQI-UHFFFAOYSA-N
XLogP3.92
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
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
2-methylpropyl (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7819283
5-O-(1-adamantyl) 3-O-(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 78319073
prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652495
propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4082633
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-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
CID 10146930
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 101173503) is bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCOC(=O)C(C)C)C(c2ccccc2OC(F)F)C(C(=O)OCOC(=O)C(C)C)=C(C)N1.
What is the InChIKey of bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PEIRNTDKOZNZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO9/c1-13(2)22(30)34-11-36-24(32)19-15(5)29-16(6)20(25(33)37-12-35-23(31)14(3)4)21(19)17-9-7-8-10-18(17)38-26(27)28/h7-10,13-14,21,26,29H,11-12H2,1-6H3.
What are the key properties of bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.53 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 101173503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).