6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one

C23H13BrF6N2O2 — CID 51034238

IUPAC6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
SMILESC[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(Br)c3C(F)(F)F)ccc21
InChIInChI=1S/C23H13BrF6N2O2/c1-11(20-16(26)7-12(25)8-17(20)27)32-10-31-22(33)14-9-13(5-6-18(14)32)34-19-4-2-3-15(24)21(19)23(28,29)30/h2-11H,1H3/t11-/m1/s1
InChIKeyYDSBHHYFJFYUKY-LLVKDONJSA-N
MW543.26 g/mol
LogP7.00
Rot. Bonds4

About 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one

6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one (PubChem CID 51034238) has the molecular formula C23H13BrF6N2O2 and a molecular weight of 543.26 g/mol. Its IUPAC name is 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
PubChem CID51034238
Molecular FormulaC23H13BrF6N2O2
Molecular Weight543.26 g/mol
Exact Mass542.01
IUPAC Name6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
SMILESC[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(Br)c3C(F)(F)F)ccc21
InChIInChI=1S/C23H13BrF6N2O2/c1-11(20-16(26)7-12(25)8-17(20)27)32-10-31-22(33)14-9-13(5-6-18(14)32)34-19-4-2-3-15(24)21(19)23(28,29)30/h2-11H,1H3/t11-/m1/s1
InChIKeyYDSBHHYFJFYUKY-LLVKDONJSA-N
XLogP7.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.26
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
The IUPAC name of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one (CID 51034238) is 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one is C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(Br)c3C(F)(F)F)ccc21.
What is the InChIKey of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
The InChIKey is YDSBHHYFJFYUKY-LLVKDONJSA-N. The full InChI is InChI=1S/C23H13BrF6N2O2/c1-11(20-16(26)7-12(25)8-17(20)27)32-10-31-22(33)14-9-13(5-6-18(14)32)34-19-4-2-3-15(24)21(19)23(28,29)30/h2-11H,1H3/t11-/m1/s1.
What are the key properties of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one has a molecular weight of 543.26 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 51034238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).