7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline

C22H19F3N2O4 — CID 509477

IUPAC7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline
SMILESCOc1cc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc(OC)c1OC
InChIInChI=1S/C22H19F3N2O4/c1-28-19-10-14(11-20(29-2)21(19)30-3)31-12-16-17-5-4-8-27(17)18-7-6-13(22(23,24)25)9-15(18)26-16/h4-11H,12H2,1-3H3
InChIKeyCJNAZIFNZSETNY-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.11
Rot. Bonds6

About 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline

7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline (PubChem CID 509477) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline
PubChem CID509477
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline
SMILESCOc1cc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc(OC)c1OC
InChIInChI=1S/C22H19F3N2O4/c1-28-19-10-14(11-20(29-2)21(19)30-3)31-12-16-17-5-4-8-27(17)18-7-6-13(22(23,24)25)9-15(18)26-16/h4-11H,12H2,1-3H3
InChIKeyCJNAZIFNZSETNY-UHFFFAOYSA-N
XLogP5.11
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline (CID 509477) is 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline is COc1cc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc(OC)c1OC.
What is the InChIKey of 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline?
The InChIKey is CJNAZIFNZSETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-28-19-10-14(11-20(29-2)21(19)30-3)31-12-16-17-5-4-8-27(17)18-7-6-13(22(23,24)25)9-15(18)26-16/h4-11H,12H2,1-3H3.
What are the key properties of 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline?
7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline has a molecular weight of 432.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 509477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).