3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H21BrClN3O2 — CID 126410484

IUPAC3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1cccc(COc2c(Br)cc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H21BrClN3O2/c1-19-8-7-9-20(14-19)18-36-27-22(15-23(31)16-25(27)30)17-32-34-28(21-10-3-2-4-11-21)33-26-13-6-5-12-24(26)29(34)35/h2-17H,18H2,1H3
InChIKeyPUZGXHCHUPYCLA-UHFFFAOYSA-N
MW558.86 g/mol
LogP7.25
Rot. Bonds6

About 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410484) has the molecular formula C29H21BrClN3O2 and a molecular weight of 558.86 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410484
Molecular FormulaC29H21BrClN3O2
Molecular Weight558.86 g/mol
Exact Mass557.05
IUPAC Name3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1cccc(COc2c(Br)cc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H21BrClN3O2/c1-19-8-7-9-20(14-19)18-36-27-22(15-23(31)16-25(27)30)17-32-34-28(21-10-3-2-4-11-21)33-26-13-6-5-12-24(26)29(34)35/h2-17H,18H2,1H3
InChIKeyPUZGXHCHUPYCLA-UHFFFAOYSA-N
XLogP7.25
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409619
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-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
2-[[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126296570
propan-2-yl 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126310596
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405630
3-[[3-bromo-2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126309699
3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407536
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410484) is 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is Cc1cccc(COc2c(Br)cc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is PUZGXHCHUPYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrClN3O2/c1-19-8-7-9-20(14-19)18-36-27-22(15-23(31)16-25(27)30)17-32-34-28(21-10-3-2-4-11-21)33-26-13-6-5-12-24(26)29(34)35/h2-17H,18H2,1H3.
What are the key properties of 3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 558.86 g/mol, XLogP of 7.25, 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-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).