3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide

C33H32Br2N2O6 — CID 17357137

About 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17357137) has the molecular formula C33H32Br2N2O6 and a molecular weight of 712.43 g/mol. Its IUPAC name is 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide
• PubChem CID: 17357137
• Molecular Formula: C33H32Br2N2O6
• Molecular Weight: 712.43 g/mol
• Exact Mass: 710.06
• IUPAC Name: 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OCCOC)c(Br)c4)cc3)cc2)cc1Br
• InChI: InChI=1S/C33H32Br2N2O6/c1-40-15-17-42-30-13-7-24(20-28(30)34)32(38)36-26-9-3-22(4-10-26)19-23-5-11-27(12-6-23)37-33(39)25-8-14-31(29(35)21-25)43-18-16-41-2/h3-14,20-21H,15-19H2,1-2H3,(H,36,38)(H,37,39)
• InChIKey: KKWVOJVWUDDIFY-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.43
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide?

The IUPAC name of 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide (CID 17357137) is 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide?

The canonical SMILES for 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OCCOC)c(Br)c4)cc3)cc2)cc1Br.

What is the InChIKey of 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide?

The InChIKey is KKWVOJVWUDDIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Br2N2O6/c1-40-15-17-42-30-13-7-24(20-28(30)34)32(38)36-26-9-3-22(4-10-26)19-23-5-11-27(12-6-23)37-33(39)25-8-14-31(29(35)21-25)43-18-16-41-2/h3-14,20-21H,15-19H2,1-2H3,(H,36,38)(H,37,39).

What are the key properties of 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide?

3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 712.43 g/mol, XLogP of 7.36, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).