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'}

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

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Related Compounds

1-[[4-(6-methoxy-2,3-dihydroindole-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 167792230
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
4-[[2-oxo-7-(2-piperidin-1-ylethoxy)-3,4-dihydroquinolin-1-yl]methyl]benzoic acid
CID 175305736
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
1-(hydroxymethyl)-7-methoxy-3,4-dihydroquinolin-2-one
CID 135138136
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
CID 155669339
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917

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).