3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

C36H32F4N2O6 — CID 134376957

IUPAC3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](CCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C)CC3)CC2
InChIInChI=1S/C36H32F4N2O6/c1-3-45-35(43)31-17-28(24-12-8-21(38)16-30(24)40)26-13-9-22(48-34(26)42-31)5-4-14-46-36(44)32-18-27(23-11-7-20(37)15-29(23)39)25-10-6-19(2)47-33(25)41-32/h7-8,11-12,15-19,22H,3-6,9-10,13-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyIWTKUVZXWYJXGW-KNQAVFIVSA-N
MW664.65 g/mol
LogP7.59
Rot. Bonds9

About 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 134376957) has the molecular formula C36H32F4N2O6 and a molecular weight of 664.65 g/mol. Its IUPAC name is 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Name3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID134376957
Molecular FormulaC36H32F4N2O6
Molecular Weight664.65 g/mol
Exact Mass664.22
IUPAC Name3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](CCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C)CC3)CC2
InChIInChI=1S/C36H32F4N2O6/c1-3-45-35(43)31-17-28(24-12-8-21(38)16-30(24)40)26-13-9-22(48-34(26)42-31)5-4-14-46-36(44)32-18-27(23-11-7-20(37)15-29(23)39)25-10-6-19(2)47-33(25)41-32/h7-8,11-12,15-19,22H,3-6,9-10,13-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyIWTKUVZXWYJXGW-KNQAVFIVSA-N
XLogP7.59
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 134376957) is 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](CCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C)CC3)CC2.
What is the InChIKey of 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is IWTKUVZXWYJXGW-KNQAVFIVSA-N. The full InChI is InChI=1S/C36H32F4N2O6/c1-3-45-35(43)31-17-28(24-12-8-21(38)16-30(24)40)26-13-9-22(48-34(26)42-31)5-4-14-46-36(44)32-18-27(23-11-7-20(37)15-29(23)39)25-10-6-19(2)47-33(25)41-32/h7-8,11-12,15-19,22H,3-6,9-10,13-14H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 664.65 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2,4-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 134376957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).