ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate

C18H23F3O6 — CID 68710763

IUPACethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
SMILESCCOC(=O)CC1(O)CC(COC)(COC)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H23F3O6/c1-4-26-15(22)8-17(23)9-16(10-24-2,11-25-3)27-14-7-12(18(19,20)21)5-6-13(14)17/h5-7,23H,4,8-11H2,1-3H3
InChIKeyAORLYBDWBPALNZ-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.66
Rot. Bonds7

About ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate

ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate (PubChem CID 68710763) has the molecular formula C18H23F3O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
PubChem CID68710763
Molecular FormulaC18H23F3O6
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Nameethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
SMILESCCOC(=O)CC1(O)CC(COC)(COC)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H23F3O6/c1-4-26-15(22)8-17(23)9-16(10-24-2,11-25-3)27-14-7-12(18(19,20)21)5-6-13(14)17/h5-7,23H,4,8-11H2,1-3H3
InChIKeyAORLYBDWBPALNZ-UHFFFAOYSA-N
XLogP2.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
The IUPAC name of ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate (CID 68710763) is ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate is CCOC(=O)CC1(O)CC(COC)(COC)Oc2cc(C(F)(F)F)ccc21.
What is the InChIKey of ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
The InChIKey is AORLYBDWBPALNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O6/c1-4-26-15(22)8-17(23)9-16(10-24-2,11-25-3)27-14-7-12(18(19,20)21)5-6-13(14)17/h5-7,23H,4,8-11H2,1-3H3.
What are the key properties of ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate has a molecular weight of 392.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate is sourced from PubChem (CID 68710763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).