2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one

C22H14F4N2O — CID 46083877

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(-c3ccc(F)cc3C(F)(F)F)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H14F4N2O/c1-13-5-4-6-15(11-13)28-20(27-19-8-3-2-7-17(19)21(28)29)16-10-9-14(23)12-18(16)22(24,25)26/h2-12H,1H3
InChIKeyOPXRTTBRLHPSBJ-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.52
Rot. Bonds2

About 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one

2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 46083877) has the molecular formula C22H14F4N2O and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID46083877
Molecular FormulaC22H14F4N2O
Molecular Weight398.36 g/mol
Exact Mass398.10
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(-c3ccc(F)cc3C(F)(F)F)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H14F4N2O/c1-13-5-4-6-15(11-13)28-20(27-19-8-3-2-7-17(19)21(28)29)16-10-9-14(23)12-18(16)22(24,25)26/h2-12H,1H3
InChIKeyOPXRTTBRLHPSBJ-UHFFFAOYSA-N
XLogP5.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-(3-methylphenyl)-3-phenylquinazolin-4-one
CID 142888475
3-(3-methylphenyl)-2-thiophen-2-ylquinazolin-4-one
CID 722908
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 46101952
3-(3-hydroxyphenyl)-2-(4-methylphenyl)quinazolin-4-one
CID 717898
1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4288509
2-[3,5-bis(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one
CID 157300729
2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
CID 11842421
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 135531721
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247655
3-(2,4-difluorophenyl)-2-methylquinazolin-4-one
CID 2824755
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 16803208

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one (CID 46083877) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one is Cc1cccc(-n2c(-c3ccc(F)cc3C(F)(F)F)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is OPXRTTBRLHPSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O/c1-13-5-4-6-15(11-13)28-20(27-19-8-3-2-7-17(19)21(28)29)16-10-9-14(23)12-18(16)22(24,25)26/h2-12H,1H3.
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 398.36 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 46083877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).