3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C24H17BrClN3O2 — CID 126409619

IUPAC3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESC=CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C24H17BrClN3O2/c1-2-12-31-22-17(13-18(26)14-20(22)25)15-27-29-23(16-8-4-3-5-9-16)28-21-11-7-6-10-19(21)24(29)30/h2-11,13-15H,1,12H2
InChIKeyMWBNXYAKCSFGNW-UHFFFAOYSA-N
MW494.78 g/mol
LogP5.93
Rot. Bonds6

About 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409619) has the molecular formula C24H17BrClN3O2 and a molecular weight of 494.78 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409619
Molecular FormulaC24H17BrClN3O2
Molecular Weight494.78 g/mol
Exact Mass493.02
IUPAC Name3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESC=CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C24H17BrClN3O2/c1-2-12-31-22-17(13-18(26)14-20(22)25)15-27-29-23(16-8-4-3-5-9-16)28-21-11-7-6-10-19(21)24(29)30/h2-11,13-15H,1,12H2
InChIKeyMWBNXYAKCSFGNW-UHFFFAOYSA-N
XLogP5.93
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409294
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858
3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407956
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126291442
propan-2-yl 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126310596
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126285178
3-[[3-bromo-2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126309699
2-[[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126296570
2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126295781

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126409619) is 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is C=CCOc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is MWBNXYAKCSFGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O2/c1-2-12-31-22-17(13-18(26)14-20(22)25)15-27-29-23(16-8-4-3-5-9-16)28-21-11-7-6-10-19(21)24(29)30/h2-11,13-15H,1,12H2.
What are the key properties of 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 494.78 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).