ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate

C27H24ClF4NO4S — CID 118343235

IUPACethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(CCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H24ClF4NO4S/c1-2-37-26(34)19-14-18-11-9-17(10-12-22-23(28)7-4-8-24(22)29)13-25(18)33(16-19)38(35,36)21-6-3-5-20(15-21)27(30,31)32/h3-9,11,13,15,19H,2,10,12,14,16H2,1H3
InChIKeyURJIZEGGABFFAM-UHFFFAOYSA-N
MW570.00 g/mol
LogP6.21
Rot. Bonds7

About ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate

ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate (PubChem CID 118343235) has the molecular formula C27H24ClF4NO4S and a molecular weight of 570.00 g/mol. Its IUPAC name is ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate
PubChem CID118343235
Molecular FormulaC27H24ClF4NO4S
Molecular Weight570.00 g/mol
Exact Mass569.11
IUPAC Nameethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(CCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H24ClF4NO4S/c1-2-37-26(34)19-14-18-11-9-17(10-12-22-23(28)7-4-8-24(22)29)13-25(18)33(16-19)38(35,36)21-6-3-5-20(15-21)27(30,31)32/h3-9,11,13,15,19H,2,10,12,14,16H2,1H3
InChIKeyURJIZEGGABFFAM-UHFFFAOYSA-N
XLogP6.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.00
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate with MolForge

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Related Compounds

(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 126662519
4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol
CID 144958535
7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 118348713
(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 126662289
(3R)-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 154389080
2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid
CID 129278545
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 129278603
ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate
CID 135251085
2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 123989160
[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 129305227
(3R)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3,7-diol
CID 122673037

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate (CID 118343235) is ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate is CCOC(=O)C1Cc2ccc(CCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate?
The InChIKey is URJIZEGGABFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4NO4S/c1-2-37-26(34)19-14-18-11-9-17(10-12-22-23(28)7-4-8-24(22)29)13-25(18)33(16-19)38(35,36)21-6-3-5-20(15-21)27(30,31)32/h3-9,11,13,15,19H,2,10,12,14,16H2,1H3.
What are the key properties of ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate?
ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate has a molecular weight of 570.00 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 118343235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).