6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one

C26H18BrF5N2O2 — CID 162588664

IUPAC6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one
SMILESC/C=C/c1cc(F)cc(F)c1[C@@H](C)n1cnc(=O)c2cc(Oc3cccc(Br)c3C(F)(F)F)ccc21
InChIInChI=1S/C26H18BrF5N2O2/c1-3-5-15-10-16(28)11-20(29)23(15)14(2)34-13-33-25(35)18-12-17(8-9-21(18)34)36-22-7-4-6-19(27)24(22)26(30,31)32/h3-14H,1-2H3/b5-3+/t14-/m1/s1
InChIKeyJANLHWNLZNMCKM-LYKUJDHUSA-N
MW565.34 g/mol
LogP7.89
Rot. Bonds5

About 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one

6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one (PubChem CID 162588664) has the molecular formula C26H18BrF5N2O2 and a molecular weight of 565.34 g/mol. Its IUPAC name is 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one
PubChem CID162588664
Molecular FormulaC26H18BrF5N2O2
Molecular Weight565.34 g/mol
Exact Mass564.05
IUPAC Name6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one
SMILESC/C=C/c1cc(F)cc(F)c1[C@@H](C)n1cnc(=O)c2cc(Oc3cccc(Br)c3C(F)(F)F)ccc21
InChIInChI=1S/C26H18BrF5N2O2/c1-3-5-15-10-16(28)11-20(29)23(15)14(2)34-13-33-25(35)18-12-17(8-9-21(18)34)36-22-7-4-6-19(27)24(22)26(30,31)32/h3-14H,1-2H3/b5-3+/t14-/m1/s1
InChIKeyJANLHWNLZNMCKM-LYKUJDHUSA-N
XLogP7.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.34
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-2-(Trifluoromethyl)benzamide
CID 71581438
1-(2,4,6-Trifluorobenzyl)-6-[2-(Trifluoromethyl)phenoxy]quinazolin-4(1h)-One
CID 71598541
6-Phenoxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713478
6-[3-Phenyl-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 76314428
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-phenyl-2-(trifluoromethyl)benzamide
CID 76325334
6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 86578831
2-[4-[4-Oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-3-(trifluoromethyl)phenyl]acetamide
CID 51033809
N,N-dimethyl-3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzamide
CID 51033914
5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide
CID 51034237
6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
CID 51034238
6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
CID 51034239
3-Fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
CID 58439267

Frequently Asked Questions

What is the IUPAC name of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one?
The IUPAC name of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one (CID 162588664) is 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one?
The canonical SMILES for 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one is C/C=C/c1cc(F)cc(F)c1[C@@H](C)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-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one?
The InChIKey is JANLHWNLZNMCKM-LYKUJDHUSA-N. The full InChI is InChI=1S/C26H18BrF5N2O2/c1-3-5-15-10-16(28)11-20(29)23(15)14(2)34-13-33-25(35)18-12-17(8-9-21(18)34)36-22-7-4-6-19(27)24(22)26(30,31)32/h3-14H,1-2H3/b5-3+/t14-/m1/s1.
What are the key properties of 6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one?
6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one has a molecular weight of 565.34 g/mol, XLogP of 7.89, 5 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-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one is sourced from PubChem (CID 162588664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).