3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C30H23Br2N3O3 — CID 126409728

IUPAC3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C30H23Br2N3O3/c1-19-12-14-20(15-13-19)18-38-28-25(37-2)16-22(26(31)27(28)32)17-33-35-29(21-8-4-3-5-9-21)34-24-11-7-6-10-23(24)30(35)36/h3-17H,18H2,1-2H3
InChIKeyTUBBMEOBMFXIGT-UHFFFAOYSA-N
MW633.34 g/mol
LogP7.37
Rot. Bonds7

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

3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409728) has the molecular formula C30H23Br2N3O3 and a molecular weight of 633.34 g/mol. Its IUPAC name is 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409728
Molecular FormulaC30H23Br2N3O3
Molecular Weight633.34 g/mol
Exact Mass631.01
IUPAC Name3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C30H23Br2N3O3/c1-19-12-14-20(15-13-19)18-38-28-25(37-2)16-22(26(31)27(28)32)17-33-35-29(21-8-4-3-5-9-21)34-24-11-7-6-10-23(24)30(35)36/h3-17H,18H2,1-2H3
InChIKeyTUBBMEOBMFXIGT-UHFFFAOYSA-N
XLogP7.37
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.34
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one with MolForge

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Related Compounds

3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407831
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
4-[[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409913
3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409142
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292847
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126293724
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283122
2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126287902
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126309178
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126305789

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126409728) is 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is TUBBMEOBMFXIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Br2N3O3/c1-19-12-14-20(15-13-19)18-38-28-25(37-2)16-22(26(31)27(28)32)17-33-35-29(21-8-4-3-5-9-21)34-24-11-7-6-10-23(24)30(35)36/h3-17H,18H2,1-2H3.
What are the key properties of 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 633.34 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).