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

C23H15ClF4N2O3S — CID 25260690

IUPAC4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(Oc3cc(F)cc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H15ClF4N2O3S/c1-12-29-21(17-4-3-5-19(22(17)30-12)23(26,27)28)18-11-14(6-7-20(18)24)33-15-8-13(25)9-16(10-15)34(2,31)32/h3-11H,1-2H3
InChIKeyJJGXQOSSRZVSKU-UHFFFAOYSA-N
MW510.90 g/mol
LogP6.61
Rot. Bonds4

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

4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (PubChem CID 25260690) has the molecular formula C23H15ClF4N2O3S and a molecular weight of 510.90 g/mol. Its IUPAC name is 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
PubChem CID25260690
Molecular FormulaC23H15ClF4N2O3S
Molecular Weight510.90 g/mol
Exact Mass510.04
IUPAC Name4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(Oc3cc(F)cc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H15ClF4N2O3S/c1-12-29-21(17-4-3-5-19(22(17)30-12)23(26,27)28)18-11-14(6-7-20(18)24)33-15-8-13(25)9-16(10-15)34(2,31)32/h3-11H,1-2H3
InChIKeyJJGXQOSSRZVSKU-UHFFFAOYSA-N
XLogP6.61
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 56.61
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-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (CID 25260690) is 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is Cc1nc(-c2cc(Oc3cc(F)cc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The InChIKey is JJGXQOSSRZVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N2O3S/c1-12-29-21(17-4-3-5-19(22(17)30-12)23(26,27)28)18-11-14(6-7-20(18)24)33-15-8-13(25)9-16(10-15)34(2,31)32/h3-11H,1-2H3.
What are the key properties of 4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline has a molecular weight of 510.90 g/mol, XLogP of 6.61, 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-fluoro-5-methylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25260690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).