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

C22H27F2NO5 — CID 3066561

IUPACdipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1ccccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-5-11-28-20(26)17-13(3)25-14(4)18(21(27)29-12-6-2)19(17)15-9-7-8-10-16(15)30-22(23)24/h7-10,19,22,25H,5-6,11-12H2,1-4H3
InChIKeyRCXUUSMLFWKGOZ-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.43
Rot. Bonds9

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

dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3066561) has the molecular formula C22H27F2NO5 and a molecular weight of 423.46 g/mol. Its IUPAC name is dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3066561
Molecular FormulaC22H27F2NO5
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Namedipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1ccccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-5-11-28-20(26)17-13(3)25-14(4)18(21(27)29-12-6-2)19(17)15-9-7-8-10-16(15)30-22(23)24/h7-10,19,22,25H,5-6,11-12H2,1-4H3
InChIKeyRCXUUSMLFWKGOZ-UHFFFAOYSA-N
XLogP4.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3066561) is dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1ccccc1OC(F)F.
What is the InChIKey of dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RCXUUSMLFWKGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO5/c1-5-11-28-20(26)17-13(3)25-14(4)18(21(27)29-12-6-2)19(17)15-9-7-8-10-16(15)30-22(23)24/h7-10,19,22,25H,5-6,11-12H2,1-4H3.
What are the key properties of dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 423.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3066561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).