Name: ethyl 2-[(4-bromophenyl)methyl-[(4-oct-1-ynylphenyl)methyl]amino]-2-oxoacetate

SMILES: CCCCCCC#CC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)Br)C(=O)C(=O)OCC

Molecular Processing

Molecular formula

C26H30BrNO3

Molecular weight

484.43

Exact mass

483.1409

XLogP

5.86

TPSA

46.61

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.385

Molar refractivity

127.11

Supplementary Information

InChIKey: XKURFXPEPDFXJK-UHFFFAOYSA-N

Synonyme

SCHEMBL1852278XKURFXPEPDFXJK-UHFFFAOYSA-Nethyl[(4-bromobenzyl)(4-oct-1-ynylbenzyl)amino](oxo)acetate