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

C24H18BrN3O4 — CID 126309927

IUPAC3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H18BrN3O4/c1-15-27-21-10-9-19(25)12-20(21)23(29)28(15)26-13-18-6-2-3-8-22(18)32-14-16-5-4-7-17(11-16)24(30)31/h2-13H,14H2,1H3,(H,30,31)
InChIKeyHXNKVRIPQDSZMA-UHFFFAOYSA-N
MW492.33 g/mol
LogP4.63
Rot. Bonds6

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

3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126309927) has the molecular formula C24H18BrN3O4 and a molecular weight of 492.33 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126309927
Molecular FormulaC24H18BrN3O4
Molecular Weight492.33 g/mol
Exact Mass491.05
IUPAC Name3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H18BrN3O4/c1-15-27-21-10-9-19(25)12-20(21)23(29)28(15)26-13-18-6-2-3-8-22(18)32-14-16-5-4-7-17(11-16)24(30)31/h2-13H,14H2,1H3,(H,30,31)
InChIKeyHXNKVRIPQDSZMA-UHFFFAOYSA-N
XLogP4.63
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126306976
6-bromo-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126289391
3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126289877
3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
CID 126297981
4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126307484
4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280085
6-bromo-3-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126288391
6-bromo-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286380
6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287492
4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126295319
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282568

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126309927) is 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is HXNKVRIPQDSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O4/c1-15-27-21-10-9-19(25)12-20(21)23(29)28(15)26-13-18-6-2-3-8-22(18)32-14-16-5-4-7-17(11-16)24(30)31/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 492.33 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126309927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).