methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate

C24H15F3N2O5 — CID 1211563

IUPACmethyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate
SMILESCOC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)c2c(c1)Oc1nc3ccccc3nc1O2
InChIInChI=1S/C24H15F3N2O5/c1-31-23(30)14-10-18(32-12-13-5-4-6-15(9-13)24(25,26)27)20-19(11-14)33-21-22(34-20)29-17-8-3-2-7-16(17)28-21/h2-11H,12H2,1H3
InChIKeyCEWYBLQMGSEHFH-UHFFFAOYSA-N
MW468.39 g/mol
LogP5.91
Rot. Bonds4

About methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate

methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate (PubChem CID 1211563) has the molecular formula C24H15F3N2O5 and a molecular weight of 468.39 g/mol. Its IUPAC name is methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate
PubChem CID1211563
Molecular FormulaC24H15F3N2O5
Molecular Weight468.39 g/mol
Exact Mass468.09
IUPAC Namemethyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate
SMILESCOC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)c2c(c1)Oc1nc3ccccc3nc1O2
InChIInChI=1S/C24H15F3N2O5/c1-31-23(30)14-10-18(32-12-13-5-4-6-15(9-13)24(25,26)27)20-19(11-14)33-21-22(34-20)29-17-8-3-2-7-16(17)28-21/h2-11H,12H2,1H3
InChIKeyCEWYBLQMGSEHFH-UHFFFAOYSA-N
XLogP5.91
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate?
The IUPAC name of methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate (CID 1211563) is methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate?
The canonical SMILES for methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate is COC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)c2c(c1)Oc1nc3ccccc3nc1O2.
What is the InChIKey of methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate?
The InChIKey is CEWYBLQMGSEHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O5/c1-31-23(30)14-10-18(32-12-13-5-4-6-15(9-13)24(25,26)27)20-19(11-14)33-21-22(34-20)29-17-8-3-2-7-16(17)28-21/h2-11H,12H2,1H3.
What are the key properties of methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate?
methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate has a molecular weight of 468.39 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate is sourced from PubChem (CID 1211563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).