3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol

C25H20ClF3N2O4S — CID 25261001

About 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol

3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol (PubChem CID 25261001) has the molecular formula C25H20ClF3N2O4S and a molecular weight of 536.96 g/mol. Its IUPAC name is 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
• PubChem CID: 25261001
• Molecular Formula: C25H20ClF3N2O4S
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.08
• IUPAC Name: 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol
• SMILES: Cc1nc(-c2cc(Oc3cccc(S(=O)(=O)CCCO)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
• InChI: InChI=1S/C25H20ClF3N2O4S/c1-15-30-23(19-7-3-8-21(24(19)31-15)25(27,28)29)20-14-17(9-10-22(20)26)35-16-5-2-6-18(13-16)36(33,34)12-4-11-32/h2-3,5-10,13-14,32H,4,11-12H2,1H3
• InChIKey: FTQDXCYMAMOKRA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?

The IUPAC name of 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol (CID 25261001) is 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol.

What is the SMILES notation for 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?

The canonical SMILES for 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol is Cc1nc(-c2cc(Oc3cccc(S(=O)(=O)CCCO)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1.

What is the InChIKey of 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?

The InChIKey is FTQDXCYMAMOKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O4S/c1-15-30-23(19-7-3-8-21(24(19)31-15)25(27,28)29)20-14-17(9-10-22(20)26)35-16-5-2-6-18(13-16)36(33,34)12-4-11-32/h2-3,5-10,13-14,32H,4,11-12H2,1H3.

What are the key properties of 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol?

3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol has a molecular weight of 536.96 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 25261001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).