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

C26H21BrClN3O4 — CID 126320864

IUPAC4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21BrClN3O4/c1-2-3-24-30-22-10-8-19(27)13-21(22)25(32)31(24)29-14-18-12-20(28)9-11-23(18)35-15-16-4-6-17(7-5-16)26(33)34/h4-14H,2-3,15H2,1H3,(H,33,34)
InChIKeyHBCWHLBQPYCMCB-UHFFFAOYSA-N
MW554.83 g/mol
LogP5.92
Rot. Bonds8

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

4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid (PubChem CID 126320864) has the molecular formula C26H21BrClN3O4 and a molecular weight of 554.83 g/mol. Its IUPAC name is 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
PubChem CID126320864
Molecular FormulaC26H21BrClN3O4
Molecular Weight554.83 g/mol
Exact Mass553.04
IUPAC Name4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21BrClN3O4/c1-2-3-24-30-22-10-8-19(27)13-21(22)25(32)31(24)29-14-18-12-20(28)9-11-23(18)35-15-16-4-6-17(7-5-16)26(33)34/h4-14H,2-3,15H2,1H3,(H,33,34)
InChIKeyHBCWHLBQPYCMCB-UHFFFAOYSA-N
XLogP5.92
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.83
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126331266
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327828
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325375
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126325526
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126339492
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126316292

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid (CID 126320864) is 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The InChIKey is HBCWHLBQPYCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN3O4/c1-2-3-24-30-22-10-8-19(27)13-21(22)25(32)31(24)29-14-18-12-20(28)9-11-23(18)35-15-16-4-6-17(7-5-16)26(33)34/h4-14H,2-3,15H2,1H3,(H,33,34).
What are the key properties of 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid has a molecular weight of 554.83 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126320864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).