2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone

C24H17ClN2O2 — CID 5064209

IUPAC2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone
SMILESO=C(Cc1nc2ccc(Cl)cc2nc1CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17ClN2O2/c25-18-11-12-19-20(13-18)27-22(15-24(29)17-9-5-2-6-10-17)21(26-19)14-23(28)16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyHTMKHJQJKURTOW-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.13
Rot. Bonds6

About 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone

2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone (PubChem CID 5064209) has the molecular formula C24H17ClN2O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone
PubChem CID5064209
Molecular FormulaC24H17ClN2O2
Molecular Weight400.87 g/mol
Exact Mass400.10
IUPAC Name2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone
SMILESO=C(Cc1nc2ccc(Cl)cc2nc1CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17ClN2O2/c25-18-11-12-19-20(13-18)27-22(15-24(29)17-9-5-2-6-10-17)21(26-19)14-23(28)16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyHTMKHJQJKURTOW-UHFFFAOYSA-N
XLogP5.13
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_66_D(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone?
The IUPAC name of 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone (CID 5064209) is 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone is O=C(Cc1nc2ccc(Cl)cc2nc1CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone?
The InChIKey is HTMKHJQJKURTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O2/c25-18-11-12-19-20(13-18)27-22(15-24(29)17-9-5-2-6-10-17)21(26-19)14-23(28)16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone?
2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone has a molecular weight of 400.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone is sourced from PubChem (CID 5064209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).