[3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate

C28H28BrNO4 — CID 138969365

IUPAC[3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate
SMILESCC(C)(C)OC(=O)/C(=N\Cc1ccccc1)C(C)(OC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H28BrNO4/c1-27(2,3)33-26(32)24(30-19-20-11-7-5-8-12-20)28(4,22-15-17-23(29)18-16-22)34-25(31)21-13-9-6-10-14-21/h5-18H,19H2,1-4H3/b30-24+
InChIKeyXJTHEGAYPCNMMJ-BGABXYSRSA-N
MW522.44 g/mol
LogP6.50
Rot. Bonds7

About [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate

[3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate (PubChem CID 138969365) has the molecular formula C28H28BrNO4 and a molecular weight of 522.44 g/mol. Its IUPAC name is [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate
PubChem CID138969365
Molecular FormulaC28H28BrNO4
Molecular Weight522.44 g/mol
Exact Mass521.12
IUPAC Name[3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate
SMILESCC(C)(C)OC(=O)/C(=N\Cc1ccccc1)C(C)(OC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H28BrNO4/c1-27(2,3)33-26(32)24(30-19-20-11-7-5-8-12-20)28(4,22-15-17-23(29)18-16-22)34-25(31)21-13-9-6-10-14-21/h5-18H,19H2,1-4H3/b30-24+
InChIKeyXJTHEGAYPCNMMJ-BGABXYSRSA-N
XLogP6.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
The IUPAC name of [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate (CID 138969365) is [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate.
What is the SMILES notation for [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
The canonical SMILES for [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate is CC(C)(C)OC(=O)/C(=N\Cc1ccccc1)C(C)(OC(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
The InChIKey is XJTHEGAYPCNMMJ-BGABXYSRSA-N. The full InChI is InChI=1S/C28H28BrNO4/c1-27(2,3)33-26(32)24(30-19-20-11-7-5-8-12-20)28(4,22-15-17-23(29)18-16-22)34-25(31)21-13-9-6-10-14-21/h5-18H,19H2,1-4H3/b30-24+.
What are the key properties of [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
[3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate has a molecular weight of 522.44 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylimino-2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate is sourced from PubChem (CID 138969365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).