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

C31H19BrN4O3 — CID 126294132

IUPAC2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C31H19BrN4O3/c32-25-15-20(13-14-28(25)38-19-23-9-2-1-8-22(23)17-33)18-34-36-30(29-16-21-7-3-6-12-27(21)39-29)35-26-11-5-4-10-24(26)31(36)37/h1-16,18H,19H2
InChIKeyBJUWBXCIOWPUSO-UHFFFAOYSA-N
MW575.42 g/mol
LogP6.91
Rot. Bonds6

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

2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile (PubChem CID 126294132) has the molecular formula C31H19BrN4O3 and a molecular weight of 575.42 g/mol. Its IUPAC name is 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
PubChem CID126294132
Molecular FormulaC31H19BrN4O3
Molecular Weight575.42 g/mol
Exact Mass574.06
IUPAC Name2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C31H19BrN4O3/c32-25-15-20(13-14-28(25)38-19-23-9-2-1-8-22(23)17-33)18-34-36-30(29-16-21-7-3-6-12-27(21)39-29)35-26-11-5-4-10-24(26)31(36)37/h1-16,18H,19H2
InChIKeyBJUWBXCIOWPUSO-UHFFFAOYSA-N
XLogP6.91
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.42
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile
CID 126292336
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
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]acetamide
CID 126314186
2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298388
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126286722
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
2-[[5-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126313793
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile
CID 126291958
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126407589
2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126287877

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile (CID 126294132) is 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile?
The InChIKey is BJUWBXCIOWPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN4O3/c32-25-15-20(13-14-28(25)38-19-23-9-2-1-8-22(23)17-33)18-34-36-30(29-16-21-7-3-6-12-27(21)39-29)35-26-11-5-4-10-24(26)31(36)37/h1-16,18H,19H2.
What are the key properties of 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile?
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile has a molecular weight of 575.42 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126294132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).