3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H21BrFN3O3 — CID 126406968

IUPAC3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1
InChIInChI=1S/C29H21BrFN3O3/c1-36-26-16-22(30)15-21(27(26)37-18-19-8-7-11-23(31)14-19)17-32-34-28(20-9-3-2-4-10-20)33-25-13-6-5-12-24(25)29(34)35/h2-17H,18H2,1H3
InChIKeyIGYQJECXKRITSP-UHFFFAOYSA-N
MW558.41 g/mol
LogP6.43
Rot. Bonds7

About 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406968) has the molecular formula C29H21BrFN3O3 and a molecular weight of 558.41 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406968
Molecular FormulaC29H21BrFN3O3
Molecular Weight558.41 g/mol
Exact Mass557.08
IUPAC Name3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1
InChIInChI=1S/C29H21BrFN3O3/c1-36-26-16-22(30)15-21(27(26)37-18-19-8-7-11-23(31)14-19)17-32-34-28(20-9-3-2-4-10-20)33-25-13-6-5-12-24(25)29(34)35/h2-17H,18H2,1H3
InChIKeyIGYQJECXKRITSP-UHFFFAOYSA-N
XLogP6.43
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408378
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126303572
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061
3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407831
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405630
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126284427
3-[[5-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301347
3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126313766

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406968) is 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1.
What is the InChIKey of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is IGYQJECXKRITSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrFN3O3/c1-36-26-16-22(30)15-21(27(26)37-18-19-8-7-11-23(31)14-19)17-32-34-28(20-9-3-2-4-10-20)33-25-13-6-5-12-24(25)29(34)35/h2-17H,18H2,1H3.
What are the key properties of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 558.41 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).