2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one

C16H12ClFN2O — CID 62812753

IUPAC2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one
SMILESCc1cc(-n2c(CCl)nc3ccccc3c2=O)ccc1F
InChIInChI=1S/C16H12ClFN2O/c1-10-8-11(6-7-13(10)18)20-15(9-17)19-14-5-3-2-4-12(14)16(20)21/h2-8H,9H2,1H3
InChIKeyVFUBOXLTOJGHJN-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.57
Rot. Bonds2

About 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one

2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one (PubChem CID 62812753) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one
PubChem CID62812753
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one
SMILESCc1cc(-n2c(CCl)nc3ccccc3c2=O)ccc1F
InChIInChI=1S/C16H12ClFN2O/c1-10-8-11(6-7-13(10)18)20-15(9-17)19-14-5-3-2-4-12(14)16(20)21/h2-8H,9H2,1H3
InChIKeyVFUBOXLTOJGHJN-UHFFFAOYSA-N
XLogP3.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 61064933
3-(3-bromophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61065103
2-(chloromethyl)-5-fluoro-1-(4-fluoro-3-methylphenyl)benzimidazole
CID 63547222
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447
3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61064406
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-(chloromethyl)-3-(2-ethylphenyl)quinazolin-4-one
CID 61064059
3-(4-chlorophenyl)-2-[(2-methylanilino)methyl]quinazolin-4-one
CID 577513
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-(chloromethyl)-1-(3,4-dimethylphenyl)benzimidazole
CID 29075929
2-(bromomethyl)-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 21216044

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one (CID 62812753) is 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one is Cc1cc(-n2c(CCl)nc3ccccc3c2=O)ccc1F.
What is the InChIKey of 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one?
The InChIKey is VFUBOXLTOJGHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c1-10-8-11(6-7-13(10)18)20-15(9-17)19-14-5-3-2-4-12(14)16(20)21/h2-8H,9H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one?
2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one has a molecular weight of 302.74 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 62812753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).