(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid

C23H24BrN3O5 — CID 126323396

IUPAC(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C23H24BrN3O5/c1-4-5-6-21-26-18-9-8-16(24)12-17(18)22(28)27(21)25-13-15-7-10-19(20(11-15)31-3)32-14(2)23(29)30/h7-14H,4-6H2,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeySYSPJQAHSXGSBF-CQSZACIVSA-N
MW502.37 g/mol
LogP4.24
Rot. Bonds9

About (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126323396) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126323396
Molecular FormulaC23H24BrN3O5
Molecular Weight502.37 g/mol
Exact Mass501.09
IUPAC Name(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C23H24BrN3O5/c1-4-5-6-21-26-18-9-8-16(24)12-17(18)22(28)27(21)25-13-15-7-10-19(20(11-15)31-3)32-14(2)23(29)30/h7-14H,4-6H2,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeySYSPJQAHSXGSBF-CQSZACIVSA-N
XLogP4.24
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126340853
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126322747
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
(2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126326248
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126336756
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
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126315124

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126323396) is (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1.
What is the InChIKey of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is SYSPJQAHSXGSBF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c1-4-5-6-21-26-18-9-8-16(24)12-17(18)22(28)27(21)25-13-15-7-10-19(20(11-15)31-3)32-14(2)23(29)30/h7-14H,4-6H2,1-3H3,(H,29,30)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 502.37 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126323396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).