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

C25H17BrN4O4 — CID 126314186

IUPAC2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
SMILESNC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C25H17BrN4O4/c26-18-11-15(9-10-21(18)33-14-23(27)31)13-28-30-24(22-12-16-5-1-4-8-20(16)34-22)29-19-7-3-2-6-17(19)25(30)32/h1-13H,14H2,(H2,27,31)
InChIKeyVVXJRQHHXRMMBQ-UHFFFAOYSA-N
MW517.34 g/mol
LogP4.32
Rot. Bonds6

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide (PubChem CID 126314186) has the molecular formula C25H17BrN4O4 and a molecular weight of 517.34 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
PubChem CID126314186
Molecular FormulaC25H17BrN4O4
Molecular Weight517.34 g/mol
Exact Mass516.04
IUPAC Name2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide
SMILESNC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C25H17BrN4O4/c26-18-11-15(9-10-21(18)33-14-23(27)31)13-28-30-24(22-12-16-5-1-4-8-20(16)34-22)29-19-7-3-2-6-17(19)25(30)32/h1-13H,14H2,(H2,27,31)
InChIKeyVVXJRQHHXRMMBQ-UHFFFAOYSA-N
XLogP4.32
TPSA112.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
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]acetamide with MolForge

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Related Compounds

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 4009036
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]methyl]benzoic acid
CID 126303614
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126291890
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetamide
CID 126306662
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)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126284882
ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 126296713
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid
CID 126287591
2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126291403
2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid
CID 126286501
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
CID 126294763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide?
The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide (CID 126314186) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide.
What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide?
The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide is NC(=O)COc1ccc(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]acetamide?
The InChIKey is VVXJRQHHXRMMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O4/c26-18-11-15(9-10-21(18)33-14-23(27)31)13-28-30-24(22-12-16-5-1-4-8-20(16)34-22)29-19-7-3-2-6-17(19)25(30)32/h1-13H,14H2,(H2,27,31).
What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide?
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromophenoxy]acetamide has a molecular weight of 517.34 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 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]acetamide is sourced from PubChem (CID 126314186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).