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

C18H23F3O4 — CID 68706120

IUPACethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
SMILESCCOC(=O)CC1(O)CC(CC)(CC)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H23F3O4/c1-4-16(5-2)11-17(23,10-15(22)24-6-3)13-8-7-12(18(19,20)21)9-14(13)25-16/h7-9,23H,4-6,10-11H2,1-3H3
InChIKeyNLASAHKNVMHAQN-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.19
Rot. Bonds5

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

ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate (PubChem CID 68706120) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
PubChem CID68706120
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Nameethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
SMILESCCOC(=O)CC1(O)CC(CC)(CC)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H23F3O4/c1-4-16(5-2)11-17(23,10-15(22)24-6-3)13-8-7-12(18(19,20)21)9-14(13)25-16/h7-9,23H,4-6,10-11H2,1-3H3
InChIKeyNLASAHKNVMHAQN-UHFFFAOYSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
The IUPAC name of ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate (CID 68706120) is ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate is CCOC(=O)CC1(O)CC(CC)(CC)Oc2cc(C(F)(F)F)ccc21.
What is the InChIKey of ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
The InChIKey is NLASAHKNVMHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-4-16(5-2)11-17(23,10-15(22)24-6-3)13-8-7-12(18(19,20)21)9-14(13)25-16/h7-9,23H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate?
ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate has a molecular weight of 360.37 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate is sourced from PubChem (CID 68706120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).