2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

C28H24BrIN4O3 — CID 126324241

IUPAC2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C28H24BrIN4O3/c1-3-4-9-26-33-24-11-10-21(29)14-22(24)28(35)34(26)32-16-18-12-23(30)27(25(13-18)36-2)37-17-20-8-6-5-7-19(20)15-31/h5-8,10-14,16H,3-4,9,17H2,1-2H3
InChIKeySWFAQHCAZPPRFC-UHFFFAOYSA-N
MW671.33 g/mol
LogP6.45
Rot. Bonds9

About 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126324241) has the molecular formula C28H24BrIN4O3 and a molecular weight of 671.33 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126324241
Molecular FormulaC28H24BrIN4O3
Molecular Weight671.33 g/mol
Exact Mass670.01
IUPAC Name2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C28H24BrIN4O3/c1-3-4-9-26-33-24-11-10-21(29)14-22(24)28(35)34(26)32-16-18-12-23(30)27(25(13-18)36-2)37-17-20-8-6-5-7-19(20)15-31/h5-8,10-14,16H,3-4,9,17H2,1-2H3
InChIKeySWFAQHCAZPPRFC-UHFFFAOYSA-N
XLogP6.45
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.33
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126340701
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297408
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338187
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126313558
6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126316502
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126322747
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330232
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 126324241) is 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2C#N)c(OC)c1.
What is the InChIKey of 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is SWFAQHCAZPPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrIN4O3/c1-3-4-9-26-33-24-11-10-21(29)14-22(24)28(35)34(26)32-16-18-12-23(30)27(25(13-18)36-2)37-17-20-8-6-5-7-19(20)15-31/h5-8,10-14,16H,3-4,9,17H2,1-2H3.
What are the key properties of 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 671.33 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126324241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).