ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate

C26H20F3NO5S — CID 25102125

IUPACethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H20F3NO5S/c1-3-34-25(31)21-15-30-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,32)33/h4-15H,3H2,1-2H3
InChIKeyOWWNUAVAXAAAAM-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.29
Rot. Bonds6

About ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 25102125) has the molecular formula C26H20F3NO5S and a molecular weight of 515.51 g/mol. Its IUPAC name is ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID25102125
Molecular FormulaC26H20F3NO5S
Molecular Weight515.51 g/mol
Exact Mass515.10
IUPAC Nameethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H20F3NO5S/c1-3-34-25(31)21-15-30-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,32)33/h4-15H,3H2,1-2H3
InChIKeyOWWNUAVAXAAAAM-UHFFFAOYSA-N
XLogP6.29
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate (CID 25102125) is ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is OWWNUAVAXAAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO5S/c1-3-34-25(31)21-15-30-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,32)33/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 515.51 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 25102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).