3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid

C31H19BrIN3O5 — CID 126296462

IUPAC3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C31H19BrIN3O5/c32-22-9-11-26-21(14-22)15-28(41-26)29-35-25-7-2-1-6-23(25)30(37)36(29)34-16-18-8-10-27(24(33)13-18)40-17-19-4-3-5-20(12-19)31(38)39/h1-16H,17H2,(H,38,39)
InChIKeyRZRVNJWEXWUCRA-UHFFFAOYSA-N
MW720.32 g/mol
LogP7.34
Rot. Bonds7

About 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid

3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 126296462) has the molecular formula C31H19BrIN3O5 and a molecular weight of 720.32 g/mol. Its IUPAC name is 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID126296462
Molecular FormulaC31H19BrIN3O5
Molecular Weight720.32 g/mol
Exact Mass718.96
IUPAC Name3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2I)c1
InChIInChI=1S/C31H19BrIN3O5/c32-22-9-11-26-21(14-22)15-28(41-26)29-35-25-7-2-1-6-23(25)30(37)36(29)34-16-18-8-10-27(24(33)13-18)40-17-19-4-3-5-20(12-19)31(38)39/h1-16H,17H2,(H,38,39)
InChIKeyRZRVNJWEXWUCRA-UHFFFAOYSA-N
XLogP7.34
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.32
LogP ≤ 57.34
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

3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126289877
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306521
3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126408368
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294508
3-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126286758
3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126291231
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292189
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126311714
ethyl (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate
CID 126296783

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid (CID 126296462) is 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2I)c1.
What is the InChIKey of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is RZRVNJWEXWUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrIN3O5/c32-22-9-11-26-21(14-22)15-28(41-26)29-35-25-7-2-1-6-23(25)30(37)36(29)34-16-18-8-10-27(24(33)13-18)40-17-19-4-3-5-20(12-19)31(38)39/h1-16H,17H2,(H,38,39).
What are the key properties of 3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 720.32 g/mol, XLogP of 7.34, 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-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126296462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).