7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one

C21H20N2O3 — CID 159938990

IUPAC7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one
SMILESCC(C)(C)C(=O)Cc1ccc(C(=O)c2ccc3ncc(=O)[nH]c3c2)cc1
InChIInChI=1S/C21H20N2O3/c1-21(2,3)18(24)10-13-4-6-14(7-5-13)20(26)15-8-9-16-17(11-15)23-19(25)12-22-16/h4-9,11-12H,10H2,1-3H3,(H,23,25)
InChIKeyXNQNMXOBGTWIBZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.31
Rot. Bonds4

About 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one

7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one (PubChem CID 159938990) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one
PubChem CID159938990
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one
SMILESCC(C)(C)C(=O)Cc1ccc(C(=O)c2ccc3ncc(=O)[nH]c3c2)cc1
InChIInChI=1S/C21H20N2O3/c1-21(2,3)18(24)10-13-4-6-14(7-5-13)20(26)15-8-9-16-17(11-15)23-19(25)12-22-16/h4-9,11-12H,10H2,1-3H3,(H,23,25)
InChIKeyXNQNMXOBGTWIBZ-UHFFFAOYSA-N
XLogP3.31
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one (CID 159938990) is 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one is CC(C)(C)C(=O)Cc1ccc(C(=O)c2ccc3ncc(=O)[nH]c3c2)cc1.
What is the InChIKey of 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one?
The InChIKey is XNQNMXOBGTWIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2,3)18(24)10-13-4-6-14(7-5-13)20(26)15-8-9-16-17(11-15)23-19(25)12-22-16/h4-9,11-12H,10H2,1-3H3,(H,23,25).
What are the key properties of 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one?
7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,3-dimethyl-2-oxobutyl)benzoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 159938990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).