3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one

C18H13F3N2O3 — CID 135522109

IUPAC3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCOc1cccc(/C(O)=C/c2nc3ccc(C(F)(F)F)cc3[nH]c2=O)c1
InChIInChI=1S/C18H13F3N2O3/c1-26-12-4-2-3-10(7-12)16(24)9-15-17(25)23-14-8-11(18(19,20)21)5-6-13(14)22-15/h2-9,24H,1H3,(H,23,25)/b16-9-
InChIKeyKWYKRBKQKAOXNC-SXGWCWSVSA-N
MW362.31 g/mol
LogP4.01
Rot. Bonds3

About 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one

3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 135522109) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID135522109
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCOc1cccc(/C(O)=C/c2nc3ccc(C(F)(F)F)cc3[nH]c2=O)c1
InChIInChI=1S/C18H13F3N2O3/c1-26-12-4-2-3-10(7-12)16(24)9-15-17(25)23-14-8-11(18(19,20)21)5-6-13(14)22-15/h2-9,24H,1H3,(H,23,25)/b16-9-
InChIKeyKWYKRBKQKAOXNC-SXGWCWSVSA-N
XLogP4.01
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one (CID 135522109) is 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one is COc1cccc(/C(O)=C/c2nc3ccc(C(F)(F)F)cc3[nH]c2=O)c1.
What is the InChIKey of 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is KWYKRBKQKAOXNC-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-26-12-4-2-3-10(7-12)16(24)9-15-17(25)23-14-8-11(18(19,20)21)5-6-13(14)22-15/h2-9,24H,1H3,(H,23,25)/b16-9-.
What are the key properties of 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 362.31 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 135522109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).