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

C24H18ClF3N2O3S — CID 25260841

IUPAC4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(OCc3cccc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H18ClF3N2O3S/c1-14-29-22(18-7-4-8-20(23(18)30-14)24(26,27)28)19-12-16(9-10-21(19)25)33-13-15-5-3-6-17(11-15)34(2,31)32/h3-12H,13H2,1-2H3
InChIKeyOSRYRVMXALUGBI-UHFFFAOYSA-N
MW506.93 g/mol
LogP6.26
Rot. Bonds5

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

4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (PubChem CID 25260841) has the molecular formula C24H18ClF3N2O3S and a molecular weight of 506.93 g/mol. Its IUPAC name is 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
PubChem CID25260841
Molecular FormulaC24H18ClF3N2O3S
Molecular Weight506.93 g/mol
Exact Mass506.07
IUPAC Name4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(OCc3cccc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H18ClF3N2O3S/c1-14-29-22(18-7-4-8-20(23(18)30-14)24(26,27)28)19-12-16(9-10-21(19)25)33-13-15-5-3-6-17(11-15)34(2,31)32/h3-12H,13H2,1-2H3
InChIKeyOSRYRVMXALUGBI-UHFFFAOYSA-N
XLogP6.26
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.93
LogP ≤ 56.26
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-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (CID 25260841) is 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is Cc1nc(-c2cc(OCc3cccc(S(C)(=O)=O)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The InChIKey is OSRYRVMXALUGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O3S/c1-14-29-22(18-7-4-8-20(23(18)30-14)24(26,27)28)19-12-16(9-10-21(19)25)33-13-15-5-3-6-17(11-15)34(2,31)32/h3-12H,13H2,1-2H3.
What are the key properties of 4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
4-[2-chloro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline has a molecular weight of 506.93 g/mol, XLogP of 6.26, 5 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-methylsulfonylphenyl)methoxy]phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25260841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).