2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C62H49ClF6N6O8 — CID 161132283

About 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161132283) has the molecular formula C62H49ClF6N6O8 and a molecular weight of 1155.55 g/mol. Its IUPAC name is 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161132283
• Molecular Formula: C62H49ClF6N6O8
• Molecular Weight: 1155.55 g/mol
• Exact Mass: 1154.32
• IUPAC Name: 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(Oc4cccc(CC(=O)c5cccc(C(F)(F)F)c5)c4)cc3)c2cc1OC.Nc1ccc(Oc2cccc(CC(=O)c3cccc(C(F)(F)F)c3)c2)cc1
• InChI: InChI=1S/C31H24F3N3O4.C21H16F3NO2.C10H9ClN2O2/c1-39-28-16-25-26(17-29(28)40-2)35-18-36-30(25)37-22-9-11-23(12-10-22)41-24-8-3-5-19(13-24)14-27(38)20-6-4-7-21(15-20)31(32,33)34;22-21(23,24)16-5-2-4-15(13-16)20(26)12-14-3-1-6-19(11-14)27-18-9-7-17(25)8-10-18;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h3-13,15-18H,14H2,1-2H3,(H,35,36,37);1-11,13H,12,25H2;3-5H,1-2H3
• InChIKey: UMIUCGOYNHVKLZ-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 179.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.55
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 161132283) is 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(Oc4cccc(CC(=O)c5cccc(C(F)(F)F)c5)c4)cc3)c2cc1OC.Nc1ccc(Oc2cccc(CC(=O)c3cccc(C(F)(F)F)c3)c2)cc1.

What is the InChIKey of 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is UMIUCGOYNHVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O4.C21H16F3NO2.C10H9ClN2O2/c1-39-28-16-25-26(17-29(28)40-2)35-18-36-30(25)37-22-9-11-23(12-10-22)41-24-8-3-5-19(13-24)14-27(38)20-6-4-7-21(15-20)31(32,33)34;22-21(23,24)16-5-2-4-15(13-16)20(26)12-14-3-1-6-19(11-14)27-18-9-7-17(25)8-10-18;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h3-13,15-18H,14H2,1-2H3,(H,35,36,37);1-11,13H,12,25H2;3-5H,1-2H3.

What are the key properties of 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1155.55 g/mol, XLogP of 15.43, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-aminophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-chloro-6,7-dimethoxyquinazoline;2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161132283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).