(2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

C23H18BrF3N2O2 — CID 51389222

IUPAC(2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCOc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C23H18BrF3N2O2/c1-2-31-16-7-5-6-15(13-16)29-21(17-8-3-4-9-19(17)23(25,26)27)28-20-11-10-14(24)12-18(20)22(29)30/h3-13,21,28H,2H2,1H3/t21-/m1/s1
InChIKeyQFLXDIRIOHWYDP-OAQYLSRUSA-N
MW491.31 g/mol
LogP6.64
Rot. Bonds4

About (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

(2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 51389222) has the molecular formula C23H18BrF3N2O2 and a molecular weight of 491.31 g/mol. Its IUPAC name is (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID51389222
Molecular FormulaC23H18BrF3N2O2
Molecular Weight491.31 g/mol
Exact Mass490.05
IUPAC Name(2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCOc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C23H18BrF3N2O2/c1-2-31-16-7-5-6-15(13-16)29-21(17-8-3-4-9-19(17)23(25,26)27)28-20-11-10-14(24)12-18(20)22(29)30/h3-13,21,28H,2H2,1H3/t21-/m1/s1
InChIKeyQFLXDIRIOHWYDP-OAQYLSRUSA-N
XLogP6.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.31
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 7027439
(2R)-3-(3-ethoxyphenyl)-2-(2-hydroxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one
CID 7027374
methyl 4-[(2R)-6-bromo-3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 1009300
(2R)-2-(2,3-dihydroxyphenyl)-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006631
2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 60587937
(2S)-2-(2-bromophenyl)-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009305
1-(3-bromophenyl)-2-(3-ethoxyphenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 122727617
2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 1017596
3-oxido-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 4744964
3-(4-bromophenyl)-2-[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-1,2-dihydroquinazolin-4-one
CID 19576429
ethyl 2-[2-[3-(3-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
CID 5075674
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605

Frequently Asked Questions

What is the IUPAC name of (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 51389222) is (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is CCOc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is QFLXDIRIOHWYDP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18BrF3N2O2/c1-2-31-16-7-5-6-15(13-16)29-21(17-8-3-4-9-19(17)23(25,26)27)28-20-11-10-14(24)12-18(20)22(29)30/h3-13,21,28H,2H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
(2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 491.31 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-bromo-3-(3-ethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 51389222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).