3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C26H22F3NO3S — CID 25102119

IUPAC3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIInChI=1S/C26H22F3NO3S/c1-16(2)34(31,32)21-10-5-9-20(14-21)33-19-8-4-7-18(13-19)24-17(3)15-30-25-22(24)11-6-12-23(25)26(27,28)29/h4-16H,1-3H3
InChIKeyYYDPUXBLDMRZQE-UHFFFAOYSA-N
MW485.53 g/mol
LogP7.20
Rot. Bonds5

About 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25102119) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25102119
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIInChI=1S/C26H22F3NO3S/c1-16(2)34(31,32)21-10-5-9-20(14-21)33-19-8-4-7-18(13-19)24-17(3)15-30-25-22(24)11-6-12-23(25)26(27,28)29/h4-16H,1-3H3
InChIKeyYYDPUXBLDMRZQE-UHFFFAOYSA-N
XLogP7.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 25102119) is 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1.
What is the InChIKey of 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is YYDPUXBLDMRZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c1-16(2)34(31,32)21-10-5-9-20(14-21)33-19-8-4-7-18(13-19)24-17(3)15-30-25-22(24)11-6-12-23(25)26(27,28)29/h4-16H,1-3H3.
What are the key properties of 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 485.53 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25102119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).