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

C28H17Br3ClN3O2 — CID 126410858

IUPAC3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C28H17Br3ClN3O2/c29-20-11-10-18(23(30)13-20)16-37-26-19(12-21(32)14-24(26)31)15-33-35-27(17-6-2-1-3-7-17)34-25-9-5-4-8-22(25)28(35)36/h1-15H,16H2
InChIKeyQRFODZYRABAAJV-UHFFFAOYSA-N
MW702.63 g/mol
LogP8.47
Rot. Bonds6

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

3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410858) has the molecular formula C28H17Br3ClN3O2 and a molecular weight of 702.63 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410858
Molecular FormulaC28H17Br3ClN3O2
Molecular Weight702.63 g/mol
Exact Mass698.86
IUPAC Name3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C28H17Br3ClN3O2/c29-20-11-10-18(23(30)13-20)16-37-26-19(12-21(32)14-24(26)31)15-33-35-27(17-6-2-1-3-7-17)34-25-9-5-4-8-22(25)28(35)36/h1-15H,16H2
InChIKeyQRFODZYRABAAJV-UHFFFAOYSA-N
XLogP8.47
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.63
LogP ≤ 58.47
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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126282155
3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409619
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-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484
3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409506
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287354
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
6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126334238
3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406084
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407145
2-[[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126296570

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410858) is 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(Br)cc1Br.
What is the InChIKey of 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is QRFODZYRABAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Br3ClN3O2/c29-20-11-10-18(23(30)13-20)16-37-26-19(12-21(32)14-24(26)31)15-33-35-27(17-6-2-1-3-7-17)34-25-9-5-4-8-22(25)28(35)36/h1-15H,16H2.
What are the key properties of 3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 702.63 g/mol, XLogP of 8.47, 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-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).