ethyl 4-amino-3-bromo-2,5-diphenylbenzoate

C21H18BrNO2 — CID 164670618

IUPACethyl 4-amino-3-bromo-2,5-diphenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(N)c(Br)c1-c1ccccc1
InChIInChI=1S/C21H18BrNO2/c1-2-25-21(24)17-13-16(14-9-5-3-6-10-14)20(23)19(22)18(17)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3
InChIKeyCFGOYPYXAKRUGG-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.54
Rot. Bonds4

About ethyl 4-amino-3-bromo-2,5-diphenylbenzoate

ethyl 4-amino-3-bromo-2,5-diphenylbenzoate (PubChem CID 164670618) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is ethyl 4-amino-3-bromo-2,5-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-bromo-2,5-diphenylbenzoate
PubChem CID164670618
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Nameethyl 4-amino-3-bromo-2,5-diphenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(N)c(Br)c1-c1ccccc1
InChIInChI=1S/C21H18BrNO2/c1-2-25-21(24)17-13-16(14-9-5-3-6-10-14)20(23)19(22)18(17)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3
InChIKeyCFGOYPYXAKRUGG-UHFFFAOYSA-N
XLogP5.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-3-bromo-2,5-diphenylbenzoate 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 ethyl 4-amino-3-bromo-2,5-diphenylbenzoate?
The IUPAC name of ethyl 4-amino-3-bromo-2,5-diphenylbenzoate (CID 164670618) is ethyl 4-amino-3-bromo-2,5-diphenylbenzoate.
What is the SMILES notation for ethyl 4-amino-3-bromo-2,5-diphenylbenzoate?
The canonical SMILES for ethyl 4-amino-3-bromo-2,5-diphenylbenzoate is CCOC(=O)c1cc(-c2ccccc2)c(N)c(Br)c1-c1ccccc1.
What is the InChIKey of ethyl 4-amino-3-bromo-2,5-diphenylbenzoate?
The InChIKey is CFGOYPYXAKRUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-2-25-21(24)17-13-16(14-9-5-3-6-10-14)20(23)19(22)18(17)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3.
What are the key properties of ethyl 4-amino-3-bromo-2,5-diphenylbenzoate?
ethyl 4-amino-3-bromo-2,5-diphenylbenzoate has a molecular weight of 396.28 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-bromo-2,5-diphenylbenzoate is sourced from PubChem (CID 164670618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).