ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C19H26F3NO6S — CID 134211576

IUPACethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(c1O)CCCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NO6S/c1-6-28-17(25)16(29-18(3,4)5)14-11(2)10-13-12(15(14)24)8-7-9-23(13)30(26,27)19(20,21)22/h10,16,24H,6-9H2,1-5H3
InChIKeyLEYCOJUGYONTPI-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.72
Rot. Bonds5

About ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134211576) has the molecular formula C19H26F3NO6S and a molecular weight of 453.48 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID134211576
Molecular FormulaC19H26F3NO6S
Molecular Weight453.48 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(c1O)CCCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NO6S/c1-6-28-17(25)16(29-18(3,4)5)14-11(2)10-13-12(15(14)24)8-7-9-23(13)30(26,27)19(20,21)22/h10,16,24H,6-9H2,1-5H3
InChIKeyLEYCOJUGYONTPI-UHFFFAOYSA-N
XLogP3.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134211576) is ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(c1O)CCCN2S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LEYCOJUGYONTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO6S/c1-6-28-17(25)16(29-18(3,4)5)14-11(2)10-13-12(15(14)24)8-7-9-23(13)30(26,27)19(20,21)22/h10,16,24H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 453.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134211576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).