[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate

C20H20F3NO7 — CID 70474794

IUPAC[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate
SMILESCCOC(=O)Oc1c(C)nc(C)c(OC(=O)OCCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3NO7/c1-4-28-18(26)30-16-11(2)24-12(3)17(31-19(27)29-10-9-25)15(16)13-7-5-6-8-14(13)20(21,22)23/h5-8,25H,4,9-10H2,1-3H3
InChIKeyAHTIEQSDRRKZOM-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.43
Rot. Bonds6

About [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate

[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate (PubChem CID 70474794) has the molecular formula C20H20F3NO7 and a molecular weight of 443.37 g/mol. Its IUPAC name is [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate.

Molecular Properties

Compound Name[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate
PubChem CID70474794
Molecular FormulaC20H20F3NO7
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Name[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate
SMILESCCOC(=O)Oc1c(C)nc(C)c(OC(=O)OCCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3NO7/c1-4-28-18(26)30-16-11(2)24-12(3)17(31-19(27)29-10-9-25)15(16)13-7-5-6-8-14(13)20(21,22)23/h5-8,25H,4,9-10H2,1-3H3
InChIKeyAHTIEQSDRRKZOM-UHFFFAOYSA-N
XLogP4.43
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate?
The IUPAC name of [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate (CID 70474794) is [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate.
What is the SMILES notation for [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate?
The canonical SMILES for [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate is CCOC(=O)Oc1c(C)nc(C)c(OC(=O)OCCO)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate?
The InChIKey is AHTIEQSDRRKZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO7/c1-4-28-18(26)30-16-11(2)24-12(3)17(31-19(27)29-10-9-25)15(16)13-7-5-6-8-14(13)20(21,22)23/h5-8,25H,4,9-10H2,1-3H3.
What are the key properties of [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate?
[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate has a molecular weight of 443.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate is sourced from PubChem (CID 70474794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).