2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

C29H18Br2N4O2 — CID 126407589

IUPAC2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C29H18Br2N4O2/c30-24-14-19(15-25(31)27(24)37-18-22-11-5-4-10-21(22)16-32)17-33-35-28(20-8-2-1-3-9-20)34-26-13-7-6-12-23(26)29(35)36/h1-15,17H,18H2
InChIKeyKQVUCEHJKXIIAU-UHFFFAOYSA-N
MW614.30 g/mol
LogP6.92
Rot. Bonds6

About 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126407589) has the molecular formula C29H18Br2N4O2 and a molecular weight of 614.30 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
PubChem CID126407589
Molecular FormulaC29H18Br2N4O2
Molecular Weight614.30 g/mol
Exact Mass611.98
IUPAC Name2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C29H18Br2N4O2/c30-24-14-19(15-25(31)27(24)37-18-22-11-5-4-10-21(22)16-32)17-33-35-28(20-8-2-1-3-9-20)34-26-13-7-6-12-23(26)29(35)36/h1-15,17H,18H2
InChIKeyKQVUCEHJKXIIAU-UHFFFAOYSA-N
XLogP6.92
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.30
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile
CID 126292336
3-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410222
2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126411240
2-[[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126296570
3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406084
3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108
2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298388
2-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]methyl]benzonitrile
CID 126286667
3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407536
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
CID 126294132
2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126303280
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (CID 126407589) is 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is KQVUCEHJKXIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br2N4O2/c30-24-14-19(15-25(31)27(24)37-18-22-11-5-4-10-21(22)16-32)17-33-35-28(20-8-2-1-3-9-20)34-26-13-7-6-12-23(26)29(35)36/h1-15,17H,18H2.
What are the key properties of 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 614.30 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126407589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).