2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid

C25H16BrN3O5 — CID 126287591

IUPAC2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C25H16BrN3O5/c26-17-9-10-20(33-14-23(30)31)16(11-17)13-27-29-24(22-12-15-5-1-4-8-21(15)34-22)28-19-7-3-2-6-18(19)25(29)32/h1-13H,14H2,(H,30,31)
InChIKeyMJDSRQZPJUSCFJ-UHFFFAOYSA-N
MW518.32 g/mol
LogP4.92
Rot. Bonds6

About 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid (PubChem CID 126287591) has the molecular formula C25H16BrN3O5 and a molecular weight of 518.32 g/mol. Its IUPAC name is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid
PubChem CID126287591
Molecular FormulaC25H16BrN3O5
Molecular Weight518.32 g/mol
Exact Mass517.03
IUPAC Name2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C25H16BrN3O5/c26-17-9-10-20(33-14-23(30)31)16(11-17)13-27-29-24(22-12-15-5-1-4-8-21(15)34-22)28-19-7-3-2-6-18(19)25(29)32/h1-13H,14H2,(H,30,31)
InChIKeyMJDSRQZPJUSCFJ-UHFFFAOYSA-N
XLogP4.92
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid with MolForge

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Related Compounds

2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126308078
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126310485
2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid
CID 126286501
2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126280299
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 4009036
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetamide
CID 126306662
ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate
CID 126285636
propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126304192
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126314131
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309225
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
CID 126314186
2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 126296530

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid (CID 126287591) is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid?
The InChIKey is MJDSRQZPJUSCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O5/c26-17-9-10-20(33-14-23(30)31)16(11-17)13-27-29-24(22-12-15-5-1-4-8-21(15)34-22)28-19-7-3-2-6-18(19)25(29)32/h1-13H,14H2,(H,30,31).
What are the key properties of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid?
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid has a molecular weight of 518.32 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 126287591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).