[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate

C19H16Cl2N2O4 — CID 4787553

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H16Cl2N2O4/c1-19(2)18(26)22-14-5-3-4-6-15(14)23(19)16(24)10-27-17(25)11-7-12(20)9-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,26)
InChIKeyXHAKQYGASGVARV-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.91
Rot. Bonds3

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 4787553) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID4787553
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H16Cl2N2O4/c1-19(2)18(26)22-14-5-3-4-6-15(14)23(19)16(24)10-27-17(25)11-7-12(20)9-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,26)
InChIKeyXHAKQYGASGVARV-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2571980
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CID 847696
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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate (CID 4787553) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is XHAKQYGASGVARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-19(2)18(26)22-14-5-3-4-6-15(14)23(19)16(24)10-27-17(25)11-7-12(20)9-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,26).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 407.25 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 4787553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).