4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline

C23H17F3N2O3S — CID 25262111

IUPAC4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-2-32(29,30)18-9-4-8-17(13-18)31-16-7-3-6-15(12-16)21-19-10-5-11-20(23(24,25)26)22(19)28-14-27-21/h3-14H,2H2,1H3
InChIKeyQETNALQTZRXKBC-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.90
Rot. Bonds5

About 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline

4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline (PubChem CID 25262111) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
PubChem CID25262111
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-2-32(29,30)18-9-4-8-17(13-18)31-16-7-3-6-15(12-16)21-19-10-5-11-20(23(24,25)26)22(19)28-14-27-21/h3-14H,2H2,1H3
InChIKeyQETNALQTZRXKBC-UHFFFAOYSA-N
XLogP5.90
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline (CID 25262111) is 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline is CCS(=O)(=O)c1cccc(Oc2cccc(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline?
The InChIKey is QETNALQTZRXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-2-32(29,30)18-9-4-8-17(13-18)31-16-7-3-6-15(12-16)21-19-10-5-11-20(23(24,25)26)22(19)28-14-27-21/h3-14H,2H2,1H3.
What are the key properties of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline?
4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline has a molecular weight of 458.46 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25262111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).