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

C24H17Br2N3O4 — CID 126280085

IUPAC4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C24H17Br2N3O4/c1-14-28-21-8-7-18(25)11-19(21)23(30)29(14)27-12-16-4-9-22(20(26)10-16)33-13-15-2-5-17(6-3-15)24(31)32/h2-12H,13H2,1H3,(H,31,32)
InChIKeyAEWCWMMVNXOIPI-UHFFFAOYSA-N
MW571.23 g/mol
LogP5.39
Rot. Bonds6

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

4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126280085) has the molecular formula C24H17Br2N3O4 and a molecular weight of 571.23 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126280085
Molecular FormulaC24H17Br2N3O4
Molecular Weight571.23 g/mol
Exact Mass568.96
IUPAC Name4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C24H17Br2N3O4/c1-14-28-21-8-7-18(25)11-19(21)23(30)29(14)27-12-16-4-9-22(20(26)10-16)33-13-15-2-5-17(6-3-15)24(31)32/h2-12H,13H2,1H3,(H,31,32)
InChIKeyAEWCWMMVNXOIPI-UHFFFAOYSA-N
XLogP5.39
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.23
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126295319
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126306976
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306062
4-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126309908
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126315884
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
6-bromo-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286380
4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126305248
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126332115
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307778
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126309927

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126280085) is 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1.
What is the InChIKey of 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is AEWCWMMVNXOIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2N3O4/c1-14-28-21-8-7-18(25)11-19(21)23(30)29(14)27-12-16-4-9-22(20(26)10-16)33-13-15-2-5-17(6-3-15)24(31)32/h2-12H,13H2,1H3,(H,31,32).
What are the key properties of 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 571.23 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126280085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).