2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide

C20H16F3N3O6S — CID 155553608

IUPAC2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCOc1cc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)ccc1O
InChIInChI=1S/C20H16F3N3O6S/c1-32-17-10-12(7-9-16(17)27)6-8-14-19(29)26(15-5-3-2-4-13(15)24-14)11-18(28)25-33(30,31)20(21,22)23/h2-10,27H,11H2,1H3,(H,25,28)/b8-6+
InChIKeySITSNQLXXVHJOV-SOFGYWHQSA-N
MW483.42 g/mol
LogP2.25
Rot. Bonds6

About 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide

2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 155553608) has the molecular formula C20H16F3N3O6S and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID155553608
Molecular FormulaC20H16F3N3O6S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCOc1cc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)ccc1O
InChIInChI=1S/C20H16F3N3O6S/c1-32-17-10-12(7-9-16(17)27)6-8-14-19(29)26(15-5-3-2-4-13(15)24-14)11-18(28)25-33(30,31)20(21,22)23/h2-10,27H,11H2,1H3,(H,25,28)/b8-6+
InChIKeySITSNQLXXVHJOV-SOFGYWHQSA-N
XLogP2.25
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide (CID 155553608) is 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide is COc1cc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)ccc1O.
What is the InChIKey of 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is SITSNQLXXVHJOV-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16F3N3O6S/c1-32-17-10-12(7-9-16(17)27)6-8-14-19(29)26(15-5-3-2-4-13(15)24-14)11-18(28)25-33(30,31)20(21,22)23/h2-10,27H,11H2,1H3,(H,25,28)/b8-6+.
What are the key properties of 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide?
2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 483.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 155553608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).