(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate

C17H13F2NO5S — CID 18270386

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate
SMILESO=C1CCc2cc(OC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)ccc2N1
InChIInChI=1S/C17H13F2NO5S/c18-17(19)26(23,24)13-5-1-10(2-6-13)16(22)25-12-4-7-14-11(9-12)3-8-15(21)20-14/h1-2,4-7,9,17H,3,8H2,(H,20,21)
InChIKeyYBTUYUGVCMHYEH-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.79
Rot. Bonds4

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate (PubChem CID 18270386) has the molecular formula C17H13F2NO5S and a molecular weight of 381.36 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate
PubChem CID18270386
Molecular FormulaC17H13F2NO5S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate
SMILESO=C1CCc2cc(OC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)ccc2N1
InChIInChI=1S/C17H13F2NO5S/c18-17(19)26(23,24)13-5-1-10(2-6-13)16(22)25-12-4-7-14-11(9-12)3-8-15(21)20-14/h1-2,4-7,9,17H,3,8H2,(H,20,21)
InChIKeyYBTUYUGVCMHYEH-UHFFFAOYSA-N
XLogP2.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 18226763
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzoate
CID 18288037
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylsulfonylbenzoate
CID 18266738
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3,4-dimethoxybenzoate
CID 51329778
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylbenzoate
CID 95047735
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-chloropropanoate
CID 57243759
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 55535426
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) N-chlorosulfonylcarbamate
CID 116799026
(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8908852
(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8881114
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate (CID 18270386) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate is O=C1CCc2cc(OC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)ccc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is YBTUYUGVCMHYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5S/c18-17(19)26(23,24)13-5-1-10(2-6-13)16(22)25-12-4-7-14-11(9-12)3-8-15(21)20-14/h1-2,4-7,9,17H,3,8H2,(H,20,21).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 381.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 18270386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).