3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C32H23N3O6 — CID 126304961

IUPAC3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)cc3)cc12
InChIInChI=1S/C32H23N3O6/c1-39-27-10-5-11-28-25(27)17-29(41-28)30-34-26-9-3-2-8-24(26)31(36)35(30)33-18-20-12-14-23(15-13-20)40-19-21-6-4-7-22(16-21)32(37)38/h2-18H,19H2,1H3,(H,37,38)
InChIKeyXVQYGTDCSLTGJG-UHFFFAOYSA-N
MW545.55 g/mol
LogP5.98
Rot. Bonds8

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

3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126304961) has the molecular formula C32H23N3O6 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126304961
Molecular FormulaC32H23N3O6
Molecular Weight545.55 g/mol
Exact Mass545.16
IUPAC Name3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)cc3)cc12
InChIInChI=1S/C32H23N3O6/c1-39-27-10-5-11-28-25(27)17-29(41-28)30-34-26-9-3-2-8-24(26)31(36)35(30)33-18-20-12-14-23(15-13-20)40-19-21-6-4-7-22(16-21)32(37)38/h2-18H,19H2,1H3,(H,37,38)
InChIKeyXVQYGTDCSLTGJG-UHFFFAOYSA-N
XLogP5.98
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126312970
3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126307305
3-[[2-ethoxy-6-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126306349
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300842
3-[[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126282812
propan-2-yl 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126291456
2-(4-methoxy-1-benzofuran-2-yl)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126305318
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290327
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126304465
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126304961) is 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)cc3)cc12.
What is the InChIKey of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is XVQYGTDCSLTGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O6/c1-39-27-10-5-11-28-25(27)17-29(41-28)30-34-26-9-3-2-8-24(26)31(36)35(30)33-18-20-12-14-23(15-13-20)40-19-21-6-4-7-22(16-21)32(37)38/h2-18H,19H2,1H3,(H,37,38).
What are the key properties of 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 545.55 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126304961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).