[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

C38H40BrCl2N3O4 — CID 70530823

About [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate

[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (PubChem CID 70530823) has the molecular formula C38H40BrCl2N3O4 and a molecular weight of 753.57 g/mol. Its IUPAC name is [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
• PubChem CID: 70530823
• Molecular Formula: C38H40BrCl2N3O4
• Molecular Weight: 753.57 g/mol
• Exact Mass: 751.16
• IUPAC Name: [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
• SMILES: CCC1(NCc2cc(C(=O)OCC(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)c3ccccc3)cc(Br)c2N)CCCCC1
• InChI: InChI=1S/C38H40BrCl2N3O4/c1-2-38(18-9-4-10-19-38)43-23-28-20-27(21-29(39)35(28)42)37(46)47-24-33(25-12-5-3-6-13-25)48-34(45)22-26-14-7-8-17-32(26)44-36-30(40)15-11-16-31(36)41/h3,5-8,11-17,20-21,33,43-44H,2,4,9-10,18-19,22-24,42H2,1H3
• InChIKey: PZLVVXJEZHCSGR-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.57
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The IUPAC name of [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate (CID 70530823) is [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate.

What is the SMILES notation for [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The canonical SMILES for [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCC(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)c3ccccc3)cc(Br)c2N)CCCCC1.

What is the InChIKey of [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

The InChIKey is PZLVVXJEZHCSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40BrCl2N3O4/c1-2-38(18-9-4-10-19-38)43-23-28-20-27(21-29(39)35(28)42)37(46)47-24-33(25-12-5-3-6-13-25)48-34(45)22-26-14-7-8-17-32(26)44-36-30(40)15-11-16-31(36)41/h3,5-8,11-17,20-21,33,43-44H,2,4,9-10,18-19,22-24,42H2,1H3.

What are the key properties of [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate?

[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate has a molecular weight of 753.57 g/mol, XLogP of 9.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-phenylethyl] 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 70530823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).