4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid

C29H28BrN3O6 — CID 126321524

IUPAC4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C29H28BrN3O6/c1-4-5-6-26-32-23-12-11-21(30)15-22(23)28(34)33(26)31-16-19-13-24(37-2)27(25(14-19)38-3)39-17-18-7-9-20(10-8-18)29(35)36/h7-16H,4-6,17H2,1-3H3,(H,35,36)
InChIKeyVEHDEBCITKPFLX-UHFFFAOYSA-N
MW594.46 g/mol
LogP5.68
Rot. Bonds11

About 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid

4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid (PubChem CID 126321524) has the molecular formula C29H28BrN3O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
PubChem CID126321524
Molecular FormulaC29H28BrN3O6
Molecular Weight594.46 g/mol
Exact Mass593.12
IUPAC Name4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C29H28BrN3O6/c1-4-5-6-26-32-23-12-11-21(30)15-22(23)28(34)33(26)31-16-19-13-24(37-2)27(25(14-19)38-3)39-17-18-7-9-20(10-8-18)29(35)36/h7-16H,4-6,17H2,1-3H3,(H,35,36)
InChIKeyVEHDEBCITKPFLX-UHFFFAOYSA-N
XLogP5.68
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126339492
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126342647
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325297
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126321770
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid (CID 126321524) is 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid?
The InChIKey is VEHDEBCITKPFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O6/c1-4-5-6-26-32-23-12-11-21(30)15-22(23)28(34)33(26)31-16-19-13-24(37-2)27(25(14-19)38-3)39-17-18-7-9-20(10-8-18)29(35)36/h7-16H,4-6,17H2,1-3H3,(H,35,36).
What are the key properties of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid has a molecular weight of 594.46 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126321524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).