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

C27H24BrN3O4 — CID 126312275

IUPAC4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24BrN3O4/c1-27(2,3)26-30-23-13-10-20(28)14-22(23)24(32)31(26)29-15-17-6-11-21(12-7-17)35-16-18-4-8-19(9-5-18)25(33)34/h4-15H,16H2,1-3H3,(H,33,34)
InChIKeyOJGWVZCRCQUNHY-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.62
Rot. Bonds6

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

4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126312275) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126312275
Molecular FormulaC27H24BrN3O4
Molecular Weight534.41 g/mol
Exact Mass533.10
IUPAC Name4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24BrN3O4/c1-27(2,3)26-30-23-13-10-20(28)14-22(23)24(32)31(26)29-15-17-6-11-21(12-7-17)35-16-18-4-8-19(9-5-18)25(33)34/h4-15H,16H2,1-3H3,(H,33,34)
InChIKeyOJGWVZCRCQUNHY-UHFFFAOYSA-N
XLogP5.62
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.62
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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126339492
4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126291510
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126312192
6-bromo-2-tert-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126300073
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-3-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126303223
4-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280085
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284889

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126312275) is 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is OJGWVZCRCQUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-27(2,3)26-30-23-13-10-20(28)14-22(23)24(32)31(26)29-15-17-6-11-21(12-7-17)35-16-18-4-8-19(9-5-18)25(33)34/h4-15H,16H2,1-3H3,(H,33,34).
What are the key properties of 4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 534.41 g/mol, XLogP of 5.62, 6 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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126312275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).