1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one

C20H20ClF3N2O2 — CID 139659921

IUPAC1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one
SMILESCCC1(CC)Nc2cc(C(F)(F)F)ccc2N(c2cc(Cl)ccc2OC)C1=O
InChIInChI=1S/C20H20ClF3N2O2/c1-4-19(5-2)18(27)26(16-11-13(21)7-9-17(16)28-3)15-8-6-12(20(22,23)24)10-14(15)25-19/h6-11,25H,4-5H2,1-3H3
InChIKeyIETDSUFNZWSCAS-UHFFFAOYSA-N
MW412.84 g/mol
LogP6.02
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one

1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one (PubChem CID 139659921) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one
PubChem CID139659921
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one
SMILESCCC1(CC)Nc2cc(C(F)(F)F)ccc2N(c2cc(Cl)ccc2OC)C1=O
InChIInChI=1S/C20H20ClF3N2O2/c1-4-19(5-2)18(27)26(16-11-13(21)7-9-17(16)28-3)15-8-6-12(20(22,23)24)10-14(15)25-19/h6-11,25H,4-5H2,1-3H3
InChIKeyIETDSUFNZWSCAS-UHFFFAOYSA-N
XLogP6.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one (CID 139659921) is 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one is CCC1(CC)Nc2cc(C(F)(F)F)ccc2N(c2cc(Cl)ccc2OC)C1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one?
The InChIKey is IETDSUFNZWSCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-4-19(5-2)18(27)26(16-11-13(21)7-9-17(16)28-3)15-8-6-12(20(22,23)24)10-14(15)25-19/h6-11,25H,4-5H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one?
1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one has a molecular weight of 412.84 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3,3-diethyl-6-(trifluoromethyl)-4H-quinoxalin-2-one is sourced from PubChem (CID 139659921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).