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

C29H19BrClN3O4 — CID 126409294

IUPAC4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Br)cc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H19BrClN3O4/c30-24-15-22(31)14-21(26(24)38-17-18-10-12-20(13-11-18)29(36)37)16-32-34-27(19-6-2-1-3-7-19)33-25-9-5-4-8-23(25)28(34)35/h1-16H,17H2,(H,36,37)
InChIKeyMOUDOLWFNLUYOK-UHFFFAOYSA-N
MW588.85 g/mol
LogP6.64
Rot. Bonds7

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

4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126409294) has the molecular formula C29H19BrClN3O4 and a molecular weight of 588.85 g/mol. Its IUPAC name is 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126409294
Molecular FormulaC29H19BrClN3O4
Molecular Weight588.85 g/mol
Exact Mass587.02
IUPAC Name4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Br)cc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H19BrClN3O4/c30-24-15-22(31)14-21(26(24)38-17-18-10-12-20(13-11-18)29(36)37)16-32-34-27(19-6-2-1-3-7-19)33-25-9-5-4-8-23(25)28(34)35/h1-16H,17H2,(H,36,37)
InChIKeyMOUDOLWFNLUYOK-UHFFFAOYSA-N
XLogP6.64
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.85
LogP ≤ 56.64
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-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484
3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409619
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858
4-[[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409913
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295947
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375
4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126291510
3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407956
2-[[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126296570
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126409294) is 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2c(Br)cc(Cl)cc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is MOUDOLWFNLUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClN3O4/c30-24-15-22(31)14-21(26(24)38-17-18-10-12-20(13-11-18)29(36)37)16-32-34-27(19-6-2-1-3-7-19)33-25-9-5-4-8-23(25)28(34)35/h1-16H,17H2,(H,36,37).
What are the key properties of 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 588.85 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126409294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).