[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate

C22H21F3N2O7 — CID 70474386

IUPAC[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(C)Nc2c(OC(=O)OCC)c[nH]c(=O)c2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O7/c1-4-31-20(29)33-14-10-26-19(28)16-15(12-8-6-7-9-13(12)22(23,24)25)18(11(3)27-17(14)16)34-21(30)32-5-2/h6-10,15,27H,4-5H2,1-3H3,(H,26,28)
InChIKeyMMHZQUUDKPFXIL-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.89
Rot. Bonds5

About [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate

[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate (PubChem CID 70474386) has the molecular formula C22H21F3N2O7 and a molecular weight of 482.41 g/mol. Its IUPAC name is [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate
PubChem CID70474386
Molecular FormulaC22H21F3N2O7
Molecular Weight482.41 g/mol
Exact Mass482.13
IUPAC Name[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(C)Nc2c(OC(=O)OCC)c[nH]c(=O)c2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O7/c1-4-31-20(29)33-14-10-26-19(28)16-15(12-8-6-7-9-13(12)22(23,24)25)18(11(3)27-17(14)16)34-21(30)32-5-2/h6-10,15,27H,4-5H2,1-3H3,(H,26,28)
InChIKeyMMHZQUUDKPFXIL-UHFFFAOYSA-N
XLogP4.89
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate?
The IUPAC name of [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate (CID 70474386) is [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate.
What is the SMILES notation for [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate?
The canonical SMILES for [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate is CCOC(=O)OC1=C(C)Nc2c(OC(=O)OCC)c[nH]c(=O)c2C1c1ccccc1C(F)(F)F.
What is the InChIKey of [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate?
The InChIKey is MMHZQUUDKPFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O7/c1-4-31-20(29)33-14-10-26-19(28)16-15(12-8-6-7-9-13(12)22(23,24)25)18(11(3)27-17(14)16)34-21(30)32-5-2/h6-10,15,27H,4-5H2,1-3H3,(H,26,28).
What are the key properties of [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate?
[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate has a molecular weight of 482.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate is sourced from PubChem (CID 70474386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).