[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C19H17F2NO5S — CID 2668012

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H17F2NO5S/c20-19(21)28(25,26)15-9-7-14(8-10-15)18(24)27-12-17(23)22-11-3-5-13-4-1-2-6-16(13)22/h1-2,4,6-10,19H,3,5,11-12H2
InChIKeyZTSKDJOIJPBHCA-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.82
Rot. Bonds5

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2668012) has the molecular formula C19H17F2NO5S and a molecular weight of 409.41 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2668012
Molecular FormulaC19H17F2NO5S
Molecular Weight409.41 g/mol
Exact Mass409.08
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H17F2NO5S/c20-19(21)28(25,26)15-9-7-14(8-10-15)18(24)27-12-17(23)22-11-3-5-13-4-1-2-6-16(13)22/h1-2,4,6-10,19H,3,5,11-12H2
InChIKeyZTSKDJOIJPBHCA-UHFFFAOYSA-N
XLogP2.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2668012) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is ZTSKDJOIJPBHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO5S/c20-19(21)28(25,26)15-9-7-14(8-10-15)18(24)27-12-17(23)22-11-3-5-13-4-1-2-6-16(13)22/h1-2,4,6-10,19H,3,5,11-12H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 409.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2668012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).