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

C31H19BrClN3O5 — CID 126310435

IUPAC4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2Br)cc1
InChIInChI=1S/C31H19BrClN3O5/c32-24-13-19(7-11-27(24)40-17-18-5-8-20(9-6-18)31(38)39)16-34-36-29(35-25-4-2-1-3-23(25)30(36)37)28-15-21-14-22(33)10-12-26(21)41-28/h1-16H,17H2,(H,38,39)
InChIKeyKSTAYUJQCJNPBX-UHFFFAOYSA-N
MW628.87 g/mol
LogP7.39
Rot. Bonds7

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

4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126310435) has the molecular formula C31H19BrClN3O5 and a molecular weight of 628.87 g/mol. Its IUPAC name is 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126310435
Molecular FormulaC31H19BrClN3O5
Molecular Weight628.87 g/mol
Exact Mass627.02
IUPAC Name4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2Br)cc1
InChIInChI=1S/C31H19BrClN3O5/c32-24-13-19(7-11-27(24)40-17-18-5-8-20(9-6-18)31(38)39)16-34-36-29(35-25-4-2-1-3-23(25)30(36)37)28-15-21-14-22(33)10-12-26(21)41-28/h1-16H,17H2,(H,38,39)
InChIKeyKSTAYUJQCJNPBX-UHFFFAOYSA-N
XLogP7.39
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.87
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126295555
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287368
4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126293177
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
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-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126286722
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126296329
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
(2R)-2-[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299825
4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126294424
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126308068

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126310435) is 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2Br)cc1.
What is the InChIKey of 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is KSTAYUJQCJNPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrClN3O5/c32-24-13-19(7-11-27(24)40-17-18-5-8-20(9-6-18)31(38)39)16-34-36-29(35-25-4-2-1-3-23(25)30(36)37)28-15-21-14-22(33)10-12-26(21)41-28/h1-16H,17H2,(H,38,39).
What are the key properties of 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 628.87 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126310435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).