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

C38H38F2N2O6 — CID 134396521

IUPAC3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)O[C@@H](CCCOC(=O)c1cc(-c3ccc(C)cc3F)c3c(n1)O[C@H](C)CC3)CC2
InChIInChI=1S/C38H38F2N2O6/c1-5-45-37(43)33-19-30(26-13-9-22(3)18-32(26)40)28-15-11-24(48-36(28)42-33)7-6-16-46-38(44)34-20-29(25-12-8-21(2)17-31(25)39)27-14-10-23(4)47-35(27)41-34/h8-9,12-13,17-20,23-24H,5-7,10-11,14-16H2,1-4H3/t23-,24+/m1/s1
InChIKeyUCPIZRUJHOIQEP-RPWUZVMVSA-N
MW656.73 g/mol
LogP7.93
Rot. Bonds9

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

3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 134396521) has the molecular formula C38H38F2N2O6 and a molecular weight of 656.73 g/mol. Its IUPAC name is 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Name3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID134396521
Molecular FormulaC38H38F2N2O6
Molecular Weight656.73 g/mol
Exact Mass656.27
IUPAC Name3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)O[C@@H](CCCOC(=O)c1cc(-c3ccc(C)cc3F)c3c(n1)O[C@H](C)CC3)CC2
InChIInChI=1S/C38H38F2N2O6/c1-5-45-37(43)33-19-30(26-13-9-22(3)18-32(26)40)28-15-11-24(48-36(28)42-33)7-6-16-46-38(44)34-20-29(25-12-8-21(2)17-31(25)39)27-14-10-23(4)47-35(27)41-34/h8-9,12-13,17-20,23-24H,5-7,10-11,14-16H2,1-4H3/t23-,24+/m1/s1
InChIKeyUCPIZRUJHOIQEP-RPWUZVMVSA-N
XLogP7.93
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-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)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 134396521) is 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)O[C@@H](CCCOC(=O)c1cc(-c3ccc(C)cc3F)c3c(n1)O[C@H](C)CC3)CC2.
What is the InChIKey of 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is UCPIZRUJHOIQEP-RPWUZVMVSA-N. The full InChI is InChI=1S/C38H38F2N2O6/c1-5-45-37(43)33-19-30(26-13-9-22(3)18-32(26)40)28-15-11-24(48-36(28)42-33)7-6-16-46-38(44)34-20-29(25-12-8-21(2)17-31(25)39)27-14-10-23(4)47-35(27)41-34/h8-9,12-13,17-20,23-24H,5-7,10-11,14-16H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 656.73 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-7-ethoxycarbonyl-5-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]propyl (2R)-5-(2-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 134396521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).