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

C27H24BrN3O4 — CID 126339492

IUPAC4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24BrN3O4/c1-2-3-4-25-30-24-14-11-21(28)15-23(24)26(32)31(25)29-16-18-7-12-22(13-8-18)35-17-19-5-9-20(10-6-19)27(33)34/h5-16H,2-4,17H2,1H3,(H,33,34)
InChIKeyOOGRHWSKSDKECO-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.66
Rot. Bonds9

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

4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126339492) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126339492
Molecular FormulaC27H24BrN3O4
Molecular Weight534.41 g/mol
Exact Mass533.10
IUPAC Name4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24BrN3O4/c1-2-3-4-25-30-24-14-11-21(28)15-23(24)26(32)31(25)29-16-18-7-12-22(13-8-18)35-17-19-5-9-20(10-6-19)27(33)34/h5-16H,2-4,17H2,1H3,(H,33,34)
InChIKeyOOGRHWSKSDKECO-UHFFFAOYSA-N
XLogP5.66
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126321524
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126321770
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126312275
6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327018
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126327556
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
4-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126309908
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126320864
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126339492) is 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is OOGRHWSKSDKECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-2-3-4-25-30-24-14-11-21(28)15-23(24)26(32)31(25)29-16-18-7-12-22(13-8-18)35-17-19-5-9-20(10-6-19)27(33)34/h5-16H,2-4,17H2,1H3,(H,33,34).
What are the key properties of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 534.41 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126339492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).