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

C24H17BrClN3O4 — CID 126306976

IUPAC3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C24H17BrClN3O4/c1-14-28-21-7-6-18(25)11-19(21)23(30)29(14)27-12-15-5-8-22(20(26)10-15)33-13-16-3-2-4-17(9-16)24(31)32/h2-12H,13H2,1H3,(H,31,32)
InChIKeyYGRRXHKNOKPQQX-UHFFFAOYSA-N
MW526.77 g/mol
LogP5.28
Rot. Bonds6

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

3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid (PubChem CID 126306976) has the molecular formula C24H17BrClN3O4 and a molecular weight of 526.77 g/mol. Its IUPAC name is 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
PubChem CID126306976
Molecular FormulaC24H17BrClN3O4
Molecular Weight526.77 g/mol
Exact Mass525.01
IUPAC Name3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C24H17BrClN3O4/c1-14-28-21-7-6-18(25)11-19(21)23(30)29(14)27-12-15-5-8-22(20(26)10-15)33-13-16-3-2-4-17(9-16)24(31)32/h2-12H,13H2,1H3,(H,31,32)
InChIKeyYGRRXHKNOKPQQX-UHFFFAOYSA-N
XLogP5.28
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126309927
4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280085
6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126286165
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126315884
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126307484
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
6-bromo-3-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304498
3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126297451
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126323039
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126313108

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid (CID 126306976) is 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
The InChIKey is YGRRXHKNOKPQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O4/c1-14-28-21-7-6-18(25)11-19(21)23(30)29(14)27-12-15-5-8-22(20(26)10-15)33-13-16-3-2-4-17(9-16)24(31)32/h2-12H,13H2,1H3,(H,31,32).
What are the key properties of 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid has a molecular weight of 526.77 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126306976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).