methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate

C17H17NO4 — CID 3162382

IUPACmethyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C17H17NO4/c1-22-17(21)11-7-5-10(6-8-11)12-9-15(20)18-13-3-2-4-14(19)16(12)13/h5-8,12H,2-4,9H2,1H3,(H,18,20)
InChIKeyXVGGOZBYIJWHMU-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.08
Rot. Bonds2

About methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate

methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate (PubChem CID 3162382) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate
PubChem CID3162382
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C17H17NO4/c1-22-17(21)11-7-5-10(6-8-11)12-9-15(20)18-13-3-2-4-14(19)16(12)13/h5-8,12H,2-4,9H2,1H3,(H,18,20)
InChIKeyXVGGOZBYIJWHMU-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate (CID 3162382) is methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate is COC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate?
The InChIKey is XVGGOZBYIJWHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-17(21)11-7-5-10(6-8-11)12-9-15(20)18-13-3-2-4-14(19)16(12)13/h5-8,12H,2-4,9H2,1H3,(H,18,20).
What are the key properties of methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate?
methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl)benzoate is sourced from PubChem (CID 3162382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).