methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate

C19H19NO6S — CID 165114030

IUPACmethyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCc3ccc(OS(C)(=O)=O)cc32)cc1
InChIInChI=1S/C19H19NO6S/c1-25-19(22)15-5-3-13(4-6-15)12-20-17-11-16(26-27(2,23)24)9-7-14(17)8-10-18(20)21/h3-7,9,11H,8,10,12H2,1-2H3
InChIKeyQPHFRSOKGAHODK-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate

methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate (PubChem CID 165114030) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate
PubChem CID165114030
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCc3ccc(OS(C)(=O)=O)cc32)cc1
InChIInChI=1S/C19H19NO6S/c1-25-19(22)15-5-3-13(4-6-15)12-20-17-11-16(26-27(2,23)24)9-7-14(17)8-10-18(20)21/h3-7,9,11H,8,10,12H2,1-2H3
InChIKeyQPHFRSOKGAHODK-UHFFFAOYSA-N
XLogP2.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate (CID 165114030) is methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)CCc3ccc(OS(C)(=O)=O)cc32)cc1.
What is the InChIKey of methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate?
The InChIKey is QPHFRSOKGAHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-19(22)15-5-3-13(4-6-15)12-20-17-11-16(26-27(2,23)24)9-7-14(17)8-10-18(20)21/h3-7,9,11H,8,10,12H2,1-2H3.
What are the key properties of methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate?
methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate has a molecular weight of 389.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-methylsulfonyloxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzoate is sourced from PubChem (CID 165114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).