3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one

C31H20BrN3O5 — CID 126284882

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C31H20BrN3O5/c32-23-13-19(9-11-26(23)37-17-20-10-12-27-28(14-20)39-18-38-27)16-33-35-30(29-15-21-5-1-4-8-25(21)40-29)34-24-7-3-2-6-22(24)31(35)36/h1-16H,17-18H2
InChIKeyFPPPINIVXDSJOJ-UHFFFAOYSA-N
MW594.42 g/mol
LogP6.76
Rot. Bonds6

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126284882) has the molecular formula C31H20BrN3O5 and a molecular weight of 594.42 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126284882
Molecular FormulaC31H20BrN3O5
Molecular Weight594.42 g/mol
Exact Mass593.06
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C31H20BrN3O5/c32-23-13-19(9-11-26(23)37-17-20-10-12-27-28(14-20)39-18-38-27)16-33-35-30(29-15-21-5-1-4-8-25(21)40-29)34-24-7-3-2-6-22(24)31(35)36/h1-16H,17-18H2
InChIKeyFPPPINIVXDSJOJ-UHFFFAOYSA-N
XLogP6.76
TPSA88.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303593
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303140
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
CID 126294132
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126305789
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126285603
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
CID 126314186
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126290910
3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126295555
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126314565

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (CID 126284882) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is FPPPINIVXDSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrN3O5/c32-23-13-19(9-11-26(23)37-17-20-10-12-27-28(14-20)39-18-38-27)16-33-35-30(29-15-21-5-1-4-8-25(21)40-29)34-24-7-3-2-6-22(24)31(35)36/h1-16H,17-18H2.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 594.42 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126284882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).