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

C30H22BrN3O5 — CID 126407322

IUPAC3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H22BrN3O5/c1-38-26-16-23(31)15-22(27(26)39-18-19-8-7-11-21(14-19)30(36)37)17-32-34-28(20-9-3-2-4-10-20)33-25-13-6-5-12-24(25)29(34)35/h2-17H,18H2,1H3,(H,36,37)
InChIKeyJPTFOJBCSKLHMQ-UHFFFAOYSA-N
MW584.43 g/mol
LogP5.99
Rot. Bonds8

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

3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126407322) has the molecular formula C30H22BrN3O5 and a molecular weight of 584.43 g/mol. Its IUPAC name is 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126407322
Molecular FormulaC30H22BrN3O5
Molecular Weight584.43 g/mol
Exact Mass583.07
IUPAC Name3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H22BrN3O5/c1-38-26-16-23(31)15-22(27(26)39-18-19-8-7-11-21(14-19)30(36)37)17-32-34-28(20-9-3-2-4-10-20)33-25-13-6-5-12-24(25)29(34)35/h2-17H,18H2,1H3,(H,36,37)
InChIKeyJPTFOJBCSKLHMQ-UHFFFAOYSA-N
XLogP5.99
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.43
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126304454
4-[[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409913
3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295563
3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126321287
3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405608
2-[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126408734
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126304874
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408378

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126407322) is 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is JPTFOJBCSKLHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrN3O5/c1-38-26-16-23(31)15-22(27(26)39-18-19-8-7-11-21(14-19)30(36)37)17-32-34-28(20-9-3-2-4-10-20)33-25-13-6-5-12-24(25)29(34)35/h2-17H,18H2,1H3,(H,36,37).
What are the key properties of 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 584.43 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126407322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).