4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline

C23H16ClF3N2O3S — CID 25260687

IUPAC4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(Oc3cccc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H16ClF3N2O3S/c1-13-28-21(17-7-4-8-19(22(17)29-13)23(25,26)27)18-12-15(9-10-20(18)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3
InChIKeyLTRCRNQMMZNYBI-UHFFFAOYSA-N
MW492.91 g/mol
LogP6.47
Rot. Bonds4

About 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline

4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (PubChem CID 25260687) has the molecular formula C23H16ClF3N2O3S and a molecular weight of 492.91 g/mol. Its IUPAC name is 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
PubChem CID25260687
Molecular FormulaC23H16ClF3N2O3S
Molecular Weight492.91 g/mol
Exact Mass492.05
IUPAC Name4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(Oc3cccc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H16ClF3N2O3S/c1-13-28-21(17-7-4-8-19(22(17)29-13)23(25,26)27)18-12-15(9-10-20(18)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3
InChIKeyLTRCRNQMMZNYBI-UHFFFAOYSA-N
XLogP6.47
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (CID 25260687) is 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is Cc1nc(-c2cc(Oc3cccc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The InChIKey is LTRCRNQMMZNYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3S/c1-13-28-21(17-7-4-8-19(22(17)29-13)23(25,26)27)18-12-15(9-10-20(18)24)32-14-5-3-6-16(11-14)33(2,30)31/h3-12H,1-2H3.
What are the key properties of 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline has a molecular weight of 492.91 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(3-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).