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

C27H22Br2ClN3O4 — CID 126329230

IUPAC4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22Br2ClN3O4/c1-2-3-4-24-32-23-10-9-19(28)12-21(23)26(34)33(24)31-14-18-11-20(30)13-22(29)25(18)37-15-16-5-7-17(8-6-16)27(35)36/h5-14H,2-4,15H2,1H3,(H,35,36)
InChIKeyMQVCABXPDZOYCF-UHFFFAOYSA-N
MW647.75 g/mol
LogP7.08
Rot. Bonds9

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

4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid (PubChem CID 126329230) has the molecular formula C27H22Br2ClN3O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
PubChem CID126329230
Molecular FormulaC27H22Br2ClN3O4
Molecular Weight647.75 g/mol
Exact Mass644.97
IUPAC Name4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22Br2ClN3O4/c1-2-3-4-24-32-23-10-9-19(28)12-21(23)26(34)33(24)31-14-18-11-20(30)13-22(29)25(18)37-15-16-5-7-17(8-6-16)27(35)36/h5-14H,2-4,15H2,1H3,(H,35,36)
InChIKeyMQVCABXPDZOYCF-UHFFFAOYSA-N
XLogP7.08
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]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
4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126291510
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126321524
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126320864
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318253
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126328776
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126322576

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid (CID 126329230) is 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The InChIKey is MQVCABXPDZOYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2ClN3O4/c1-2-3-4-24-32-23-10-9-19(28)12-21(23)26(34)33(24)31-14-18-11-20(30)13-22(29)25(18)37-15-16-5-7-17(8-6-16)27(35)36/h5-14H,2-4,15H2,1H3,(H,35,36).
What are the key properties of 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid has a molecular weight of 647.75 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126329230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).