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

C31H20BrN3O5 — CID 126303614

IUPAC3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Br)c1
InChIInChI=1S/C31H20BrN3O5/c32-24-15-19(12-13-27(24)39-18-20-6-5-8-22(14-20)31(37)38)17-33-35-29(28-16-21-7-1-4-11-26(21)40-28)34-25-10-3-2-9-23(25)30(35)36/h1-17H,18H2,(H,37,38)
InChIKeyWQYNAZMEXFPQEL-UHFFFAOYSA-N
MW594.42 g/mol
LogP6.73
Rot. Bonds7

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

3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid (PubChem CID 126303614) has the molecular formula C31H20BrN3O5 and a molecular weight of 594.42 g/mol. Its IUPAC name is 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
PubChem CID126303614
Molecular FormulaC31H20BrN3O5
Molecular Weight594.42 g/mol
Exact Mass593.06
IUPAC Name3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Br)c1
InChIInChI=1S/C31H20BrN3O5/c32-24-15-19(12-13-27(24)39-18-20-6-5-8-22(14-20)31(37)38)17-33-35-29(28-16-21-7-1-4-11-26(21)40-28)34-25-10-3-2-9-23(25)30(35)36/h1-17H,18H2,(H,37,38)
InChIKeyWQYNAZMEXFPQEL-UHFFFAOYSA-N
XLogP6.73
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.42
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091
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-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126296462
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
CID 126314186
4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126310435
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126284882
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
CID 126294132
3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126289877
3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126295555
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid (CID 126303614) is 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2Br)c1.
What is the InChIKey of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid?
The InChIKey is WQYNAZMEXFPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrN3O5/c32-24-15-19(12-13-27(24)39-18-20-6-5-8-22(14-20)31(37)38)17-33-35-29(28-16-21-7-1-4-11-26(21)40-28)34-25-10-3-2-9-23(25)30(35)36/h1-17H,18H2,(H,37,38).
What are the key properties of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid?
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid has a molecular weight of 594.42 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126303614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).