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

C29H21BrFN3O3 — CID 126406129

IUPAC3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C29H21BrFN3O3/c1-36-26-15-21(23(30)16-27(26)37-18-20-11-5-7-13-24(20)31)17-32-34-28(19-9-3-2-4-10-19)33-25-14-8-6-12-22(25)29(34)35/h2-17H,18H2,1H3
InChIKeyDMWOHGALSUUACG-UHFFFAOYSA-N
MW558.41 g/mol
LogP6.43
Rot. Bonds7

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

3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406129) has the molecular formula C29H21BrFN3O3 and a molecular weight of 558.41 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406129
Molecular FormulaC29H21BrFN3O3
Molecular Weight558.41 g/mol
Exact Mass557.08
IUPAC Name3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C29H21BrFN3O3/c1-36-26-15-21(23(30)16-27(26)37-18-20-11-5-7-13-24(20)31)17-32-34-28(19-9-3-2-4-10-19)33-25-14-8-6-12-22(25)29(34)35/h2-17H,18H2,1H3
InChIKeyDMWOHGALSUUACG-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-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294431
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409787
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126323409
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407831
2-[5-bromo-2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126306634
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407145
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283271
3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302535
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282568
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126291193
3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306457

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406129) is 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is DMWOHGALSUUACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrFN3O3/c1-36-26-15-21(23(30)16-27(26)37-18-20-11-5-7-13-24(20)31)17-32-34-28(19-9-3-2-4-10-19)33-25-14-8-6-12-22(25)29(34)35/h2-17H,18H2,1H3.
What are the key properties of 3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-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-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).