6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid

C33H32N2O5 — CID 22010932

About 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid

6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid (PubChem CID 22010932) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
• PubChem CID: 22010932
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
• SMILES: CN(C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1)c1ccccc1OCCCCCC(=O)O
• InChI: InChI=1S/C33H32N2O5/c1-35(29-16-9-10-17-30(29)40-23-11-3-6-18-31(36)37)33(39)25-19-21-26(22-20-25)34-32(38)28-15-8-7-14-27(28)24-12-4-2-5-13-24/h2,4-5,7-10,12-17,19-22H,3,6,11,18,23H2,1H3,(H,34,38)(H,36,37)
• InChIKey: ITQZWBNZIIKXOJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid (CID 22010932) is 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid is CN(C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1)c1ccccc1OCCCCCC(=O)O.

What is the InChIKey of 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid?

The InChIKey is ITQZWBNZIIKXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-35(29-16-9-10-17-30(29)40-23-11-3-6-18-31(36)37)33(39)25-19-21-26(22-20-25)34-32(38)28-15-8-7-14-27(28)24-12-4-2-5-13-24/h2,4-5,7-10,12-17,19-22H,3,6,11,18,23H2,1H3,(H,34,38)(H,36,37).

What are the key properties of 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid?

6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid has a molecular weight of 536.63 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid is sourced from PubChem (CID 22010932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).