3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C24H16BrN3O4 — CID 137125743

IUPAC3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)c(Br)c3)cc12
InChIInChI=1S/C24H16BrN3O4/c1-31-20-7-4-8-21-16(20)12-22(32-21)23-27-18-6-3-2-5-15(18)24(30)28(23)26-13-14-9-10-19(29)17(25)11-14/h2-13,29H,1H3
InChIKeyJBMFRUPXQLKUEV-UHFFFAOYSA-N
MW490.31 g/mol
LogP5.17
Rot. Bonds4

About 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 137125743) has the molecular formula C24H16BrN3O4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID137125743
Molecular FormulaC24H16BrN3O4
Molecular Weight490.31 g/mol
Exact Mass489.03
IUPAC Name3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)c(Br)c3)cc12
InChIInChI=1S/C24H16BrN3O4/c1-31-20-7-4-8-21-16(20)12-22(32-21)23-27-18-6-3-2-5-15(18)24(30)28(23)26-13-14-9-10-19(29)17(25)11-14/h2-13,29H,1H3
InChIKeyJBMFRUPXQLKUEV-UHFFFAOYSA-N
XLogP5.17
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
(2S)-2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126291215
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137068181
2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126291403
3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300887
3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126312970
3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126287811
2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126297622
3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126305709
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137036382
propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126305037
ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126311960

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 137125743) is 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)c(Br)c3)cc12.
What is the InChIKey of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is JBMFRUPXQLKUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O4/c1-31-20-7-4-8-21-16(20)12-22(32-21)23-27-18-6-3-2-5-15(18)24(30)28(23)26-13-14-9-10-19(29)17(25)11-14/h2-13,29H,1H3.
What are the key properties of 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 490.31 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 137125743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).