methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate

C23H22BrNO2 — CID 171784704

IUPACmethyl 2-(4-bromoanilino)-4,4-diphenylbutanoate
SMILESCOC(=O)C(CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO2/c1-27-23(26)22(25-20-14-12-19(24)13-15-20)16-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-22,25H,16H2,1H3
InChIKeyQAZSWHDIYUFXOO-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.62
Rot. Bonds7

About methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate

methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate (PubChem CID 171784704) has the molecular formula C23H22BrNO2 and a molecular weight of 424.34 g/mol. Its IUPAC name is methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromoanilino)-4,4-diphenylbutanoate
PubChem CID171784704
Molecular FormulaC23H22BrNO2
Molecular Weight424.34 g/mol
Exact Mass423.08
IUPAC Namemethyl 2-(4-bromoanilino)-4,4-diphenylbutanoate
SMILESCOC(=O)C(CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO2/c1-27-23(26)22(25-20-14-12-19(24)13-15-20)16-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-22,25H,16H2,1H3
InChIKeyQAZSWHDIYUFXOO-UHFFFAOYSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate 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 methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate?
The IUPAC name of methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate (CID 171784704) is methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate.
What is the SMILES notation for methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate?
The canonical SMILES for methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate is COC(=O)C(CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate?
The InChIKey is QAZSWHDIYUFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2/c1-27-23(26)22(25-20-14-12-19(24)13-15-20)16-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-22,25H,16H2,1H3.
What are the key properties of methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate?
methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate has a molecular weight of 424.34 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate is sourced from PubChem (CID 171784704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).