4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid

C31H19Cl2N3O5 — CID 126294424

IUPAC4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Cl)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Cl)cc1
InChIInChI=1S/C31H19Cl2N3O5/c32-23-13-19(14-24(33)28(23)40-17-18-9-11-20(12-10-18)31(38)39)16-34-36-29(27-15-21-5-1-4-8-26(21)41-27)35-25-7-3-2-6-22(25)30(36)37/h1-16H,17H2,(H,38,39)
InChIKeyFMRAKJLHVRTFSN-UHFFFAOYSA-N
MW584.42 g/mol
LogP7.28
Rot. Bonds7

About 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid

4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid (PubChem CID 126294424) has the molecular formula C31H19Cl2N3O5 and a molecular weight of 584.42 g/mol. Its IUPAC name is 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
PubChem CID126294424
Molecular FormulaC31H19Cl2N3O5
Molecular Weight584.42 g/mol
Exact Mass583.07
IUPAC Name4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Cl)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Cl)cc1
InChIInChI=1S/C31H19Cl2N3O5/c32-23-13-19(14-24(33)28(23)40-17-18-9-11-20(12-10-18)31(38)39)16-34-36-29(27-15-21-5-1-4-8-26(21)41-27)35-25-7-3-2-6-22(25)30(36)37/h1-16H,17H2,(H,38,39)
InChIKeyFMRAKJLHVRTFSN-UHFFFAOYSA-N
XLogP7.28
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]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

2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126287877
4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126293177
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091
4-[[2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126291037
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126299238
4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126305114
4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126310435
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126311776
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126300308
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid (CID 126294424) is 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2c(Cl)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Cl)cc1.
What is the InChIKey of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
The InChIKey is FMRAKJLHVRTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2N3O5/c32-23-13-19(14-24(33)28(23)40-17-18-9-11-20(12-10-18)31(38)39)16-34-36-29(27-15-21-5-1-4-8-26(21)41-27)35-25-7-3-2-6-22(25)30(36)37/h1-16H,17H2,(H,38,39).
What are the key properties of 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid has a molecular weight of 584.42 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126294424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).