[1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate

C23H26F3NO6 — CID 67832820

IUPAC[1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(C)N(C2CC2)C(C)=C(OC(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO6/c1-5-30-21(28)32-19-13(3)27(17-10-11-17)14(4)20(33-22(29)31-6-2)18(19)15-8-7-9-16(12-15)23(24,25)26/h7-9,12,17-18H,5-6,10-11H2,1-4H3
InChIKeyHSQCCEJUVDCVLG-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.08
Rot. Bonds6

About [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate

[1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate (PubChem CID 67832820) has the molecular formula C23H26F3NO6 and a molecular weight of 469.46 g/mol. Its IUPAC name is [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate
PubChem CID67832820
Molecular FormulaC23H26F3NO6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Name[1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(C)N(C2CC2)C(C)=C(OC(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO6/c1-5-30-21(28)32-19-13(3)27(17-10-11-17)14(4)20(33-22(29)31-6-2)18(19)15-8-7-9-16(12-15)23(24,25)26/h7-9,12,17-18H,5-6,10-11H2,1-4H3
InChIKeyHSQCCEJUVDCVLG-UHFFFAOYSA-N
XLogP6.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate?
The IUPAC name of [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate (CID 67832820) is [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate.
What is the SMILES notation for [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate?
The canonical SMILES for [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate is CCOC(=O)OC1=C(C)N(C2CC2)C(C)=C(OC(=O)OCC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate?
The InChIKey is HSQCCEJUVDCVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6/c1-5-30-21(28)32-19-13(3)27(17-10-11-17)14(4)20(33-22(29)31-6-2)18(19)15-8-7-9-16(12-15)23(24,25)26/h7-9,12,17-18H,5-6,10-11H2,1-4H3.
What are the key properties of [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate?
[1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate has a molecular weight of 469.46 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-5-ethoxycarbonyloxy-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate is sourced from PubChem (CID 67832820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).