methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate

C22H24N2O4 — CID 22985643

IUPACmethyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCC(=O)c2cnc3c(n2)CCCC3(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-22(2)12-4-5-16-20(22)23-13-17(24-16)19(26)11-10-18(25)14-6-8-15(9-7-14)21(27)28-3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyABWLVNRVCLBQAH-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.72
Rot. Bonds6

About methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate

methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate (PubChem CID 22985643) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate
PubChem CID22985643
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCC(=O)c2cnc3c(n2)CCCC3(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-22(2)12-4-5-16-20(22)23-13-17(24-16)19(26)11-10-18(25)14-6-8-15(9-7-14)21(27)28-3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyABWLVNRVCLBQAH-UHFFFAOYSA-N
XLogP3.72
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate with MolForge

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Related Compounds

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methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate
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methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
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methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
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methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate
CID 90317491
methyl 4-(3-phenylpropanoyl)benzoate
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methyl 4-[[(1-methylcyclobutyl)amino]methyl]benzoate
CID 115924433
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[[5-(tert-butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate?
The IUPAC name of methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate (CID 22985643) is methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate?
The canonical SMILES for methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate is COC(=O)c1ccc(C(=O)CCC(=O)c2cnc3c(n2)CCCC3(C)C)cc1.
What is the InChIKey of methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate?
The InChIKey is ABWLVNRVCLBQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2)12-4-5-16-20(22)23-13-17(24-16)19(26)11-10-18(25)14-6-8-15(9-7-14)21(27)28-3/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate?
methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5,5-dimethyl-7,8-dihydro-6H-quinoxalin-2-yl)-4-oxobutanoyl]benzoate is sourced from PubChem (CID 22985643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).