5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate

C34H40BrCl2N3O4 — CID 70532986

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

5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate (PubChem CID 70532986) has the molecular formula C34H40BrCl2N3O4 and a molecular weight of 705.52 g/mol. Its IUPAC name is 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
• PubChem CID: 70532986
• Molecular Formula: C34H40BrCl2N3O4
• Molecular Weight: 705.52 g/mol
• Exact Mass: 703.16
• IUPAC Name: 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
• SMILES: CCC1(NCc2cc(C(=O)OCCCCCOC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(Br)c2N)CCCC1
• InChI: InChI=1S/C34H40BrCl2N3O4/c1-2-34(15-6-7-16-34)39-22-25-19-24(20-26(35)31(25)38)33(42)44-18-9-3-8-17-43-30(41)21-23-11-4-5-14-29(23)40-32-27(36)12-10-13-28(32)37/h4-5,10-14,19-20,39-40H,2-3,6-9,15-18,21-22,38H2,1H3
• InChIKey: GMVJQHHYJLZDQA-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.52
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate (CID 70532986) is 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate.

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

The canonical SMILES for 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate is CCC1(NCc2cc(C(=O)OCCCCCOC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(Br)c2N)CCCC1.

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

The InChIKey is GMVJQHHYJLZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrCl2N3O4/c1-2-34(15-6-7-16-34)39-22-25-19-24(20-26(35)31(25)38)33(42)44-18-9-3-8-17-43-30(41)21-23-11-4-5-14-29(23)40-32-27(36)12-10-13-28(32)37/h4-5,10-14,19-20,39-40H,2-3,6-9,15-18,21-22,38H2,1H3.

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

5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate has a molecular weight of 705.52 g/mol, XLogP of 9.01, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate is sourced from PubChem (CID 70532986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).