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

C21H20BrN3O4 — CID 126332392

IUPAC2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-2-3-4-19-24-18-10-7-15(22)11-17(18)21(28)25(19)23-12-14-5-8-16(9-6-14)29-13-20(26)27/h5-12H,2-4,13H2,1H3,(H,26,27)
InChIKeyIWQCLCWGLYQIMD-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.85
Rot. Bonds8

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

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 126332392) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
PubChem CID126332392
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-2-3-4-19-24-18-10-7-15(22)11-17(18)21(28)25(19)23-12-14-5-8-16(9-6-14)29-13-20(26)27/h5-12H,2-4,13H2,1H3,(H,26,27)
InChIKeyIWQCLCWGLYQIMD-UHFFFAOYSA-N
XLogP3.85
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.85
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

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126339492
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126316243
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327054
methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126331456
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 126285423
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
CID 126336546
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
CID 126328841
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (CID 126332392) is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
The InChIKey is IWQCLCWGLYQIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-2-3-4-19-24-18-10-7-15(22)11-17(18)21(28)25(19)23-12-14-5-8-16(9-6-14)29-13-20(26)27/h5-12H,2-4,13H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 458.31 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126332392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).