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

C25H17N3O5 — CID 126310485

IUPAC2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C25H17N3O5/c29-23(30)15-32-20-11-5-2-8-17(20)14-26-28-24(22-13-16-7-1-6-12-21(16)33-22)27-19-10-4-3-9-18(19)25(28)31/h1-14H,15H2,(H,29,30)
InChIKeyJQPVBAGVQIBPJH-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.16
Rot. Bonds6

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

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 126310485) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
PubChem CID126310485
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C25H17N3O5/c29-23(30)15-32-20-11-5-2-8-17(20)14-26-28-24(22-13-16-7-1-6-12-21(16)33-22)27-19-10-4-3-9-18(19)25(28)31/h1-14H,15H2,(H,29,30)
InChIKeyJQPVBAGVQIBPJH-UHFFFAOYSA-N
XLogP4.16
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-bromophenoxy]acetic acid
CID 126287591
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-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126305013
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]-4-chlorophenoxy]acetamide
CID 126306662
2-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137089940
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126311776
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298809
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]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126288589
methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126284924

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 126310485) is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is JQPVBAGVQIBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5/c29-23(30)15-32-20-11-5-2-8-17(20)14-26-28-24(22-13-16-7-1-6-12-21(16)33-22)27-19-10-4-3-9-18(19)25(28)31/h1-14H,15H2,(H,29,30).
What are the key properties of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 439.43 g/mol, XLogP of 4.16, 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]phenoxy]acetic acid is sourced from PubChem (CID 126310485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).