3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one

C15H9Cl2FN2O — CID 61064406

IUPAC3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C15H9Cl2FN2O/c16-8-14-19-12-4-2-1-3-10(12)15(21)20(14)13-6-5-9(18)7-11(13)17/h1-7H,8H2
InChIKeyDQIBWDXOGRHGHX-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.92
Rot. Bonds2

About 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one

3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one (PubChem CID 61064406) has the molecular formula C15H9Cl2FN2O and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
PubChem CID61064406
Molecular FormulaC15H9Cl2FN2O
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CCl)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C15H9Cl2FN2O/c16-8-14-19-12-4-2-1-3-10(12)15(21)20(14)13-6-5-9(18)7-11(13)17/h1-7H,8H2
InChIKeyDQIBWDXOGRHGHX-UHFFFAOYSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.92
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
2-(chloromethyl)-3-(2-ethylphenyl)quinazolin-4-one
CID 61064059
1-(2-chloro-4-fluorophenyl)-2-(chloromethyl)-6,7-difluorobenzimidazole
CID 63545740
2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one
CID 62812753
3-(2,4-dichlorophenyl)-6-fluoro-2-(2-hydrazinylethyl)quinazolin-4-one
CID 142801646
3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one
CID 43341017
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]acetaldehyde
CID 22990475
3-(2,4-difluorophenyl)-2-methylquinazolin-4-one
CID 2824755
3-(2-chlorophenyl)-6-fluoro-2-(2-pyridin-2-ylethyl)quinazolin-4-one
CID 18362996
7-chloro-2-(chloromethyl)-1-(4-fluoro-2-iodophenyl)benzimidazole
CID 79766177
3-(3-bromophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61065103
1-(4-bromo-2-chlorophenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43661001

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one (CID 61064406) is 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one is O=c1c2ccccc2nc(CCl)n1-c1ccc(F)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one?
The InChIKey is DQIBWDXOGRHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2O/c16-8-14-19-12-4-2-1-3-10(12)15(21)20(14)13-6-5-9(18)7-11(13)17/h1-7H,8H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one?
3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one has a molecular weight of 323.15 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-2-(chloromethyl)quinazolin-4-one is sourced from PubChem (CID 61064406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).