1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one

C21H22Cl2N2O2 — CID 3423830

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
SMILESCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C21H22Cl2N2O2/c1-13-19(26)24(12-14-9-10-15(22)16(23)11-14)17-7-5-6-8-18(17)25(13)20(27)21(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyHYTNFTWYVHYVKB-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.31
Rot. Bonds2

About 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one

1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one (PubChem CID 3423830) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
PubChem CID3423830
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
SMILESCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C21H22Cl2N2O2/c1-13-19(26)24(12-14-9-10-15(22)16(23)11-14)17-7-5-6-8-18(17)25(13)20(27)21(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyHYTNFTWYVHYVKB-UHFFFAOYSA-N
XLogP5.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805
(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1470866
(3R)-4-(2,6-difluorobenzoyl)-1-[(4-fluorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1474240
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334
4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 4263091
(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1474219
1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 3750374
2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-3H-indol-1-yl]acetic acid
CID 10315838
1-[(3,4-dichlorophenyl)methyl]-3,4-diphenylpyrrole-2,5-dione
CID 141451883
(5R)-5-(2-chlorophenyl)-3-[(3,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 6590877
1-benzoyl-1'-[(3,4-dichlorophenyl)methyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 20501035

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one (CID 3423830) is 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one is CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc2N1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one?
The InChIKey is HYTNFTWYVHYVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c1-13-19(26)24(12-14-9-10-15(22)16(23)11-14)17-7-5-6-8-18(17)25(13)20(27)21(2,3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one?
1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one has a molecular weight of 405.33 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 3423830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).