methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate

C17H21NO4 — CID 70107989

IUPACmethyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc2c(c1)C(C)C(=O)C(C)N2
InChIInChI=1S/C17H21NO4/c1-9(7-15(19)22-4)16(20)12-5-6-14-13(8-12)10(2)17(21)11(3)18-14/h5-6,8-11,18H,7H2,1-4H3
InChIKeyRWFSJXGJMLPPOS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate

methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate (PubChem CID 70107989) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate
PubChem CID70107989
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc2c(c1)C(C)C(=O)C(C)N2
InChIInChI=1S/C17H21NO4/c1-9(7-15(19)22-4)16(20)12-5-6-14-13(8-12)10(2)17(21)11(3)18-14/h5-6,8-11,18H,7H2,1-4H3
InChIKeyRWFSJXGJMLPPOS-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate (CID 70107989) is methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)c1ccc2c(c1)C(C)C(=O)C(C)N2.
What is the InChIKey of methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate?
The InChIKey is RWFSJXGJMLPPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-9(7-15(19)22-4)16(20)12-5-6-14-13(8-12)10(2)17(21)11(3)18-14/h5-6,8-11,18H,7H2,1-4H3.
What are the key properties of methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate?
methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate has a molecular weight of 303.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 70107989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).