3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid

C31H18ClI2N3O5 — CID 126286758

IUPAC3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(I)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C31H18ClI2N3O5/c32-21-8-9-26-20(13-21)14-27(42-26)29-36-25-7-2-1-6-22(25)30(38)37(29)35-15-18-11-23(33)28(24(34)12-18)41-16-17-4-3-5-19(10-17)31(39)40/h1-15H,16H2,(H,39,40)
InChIKeyBRLYWBARCWGKAB-UHFFFAOYSA-N
MW801.76 g/mol
LogP7.83
Rot. Bonds7

About 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid

3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126286758) has the molecular formula C31H18ClI2N3O5 and a molecular weight of 801.76 g/mol. Its IUPAC name is 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
PubChem CID126286758
Molecular FormulaC31H18ClI2N3O5
Molecular Weight801.76 g/mol
Exact Mass800.90
IUPAC Name3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(I)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C31H18ClI2N3O5/c32-21-8-9-26-20(13-21)14-27(42-26)29-36-25-7-2-1-6-22(25)30(38)37(29)35-15-18-11-23(33)28(24(34)12-18)41-16-17-4-3-5-19(10-17)31(39)40/h1-15H,16H2,(H,39,40)
InChIKeyBRLYWBARCWGKAB-UHFFFAOYSA-N
XLogP7.83
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.76
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126291787
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295155
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126314218
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126303171
3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126296462
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298886
4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126293177
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126304070
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294508
3-[[4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
CID 126285020
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126286758) is 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(I)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2I)c1.
What is the InChIKey of 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The InChIKey is BRLYWBARCWGKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClI2N3O5/c32-21-8-9-26-20(13-21)14-27(42-26)29-36-25-7-2-1-6-22(25)30(38)37(29)35-15-18-11-23(33)28(24(34)12-18)41-16-17-4-3-5-19(10-17)31(39)40/h1-15H,16H2,(H,39,40).
What are the key properties of 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?
3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 801.76 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126286758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).