6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C88H103N5O12 — CID 157208112

About 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 157208112) has the molecular formula C88H103N5O12 and a molecular weight of 1422.81 g/mol. Its IUPAC name is 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 157208112
• Molecular Formula: C88H103N5O12
• Molecular Weight: 1422.81 g/mol
• Exact Mass: 1421.76
• IUPAC Name: 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: CCC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CCC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.CCC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C30H35NO4.2C29H34N2O4/c1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33;1-3-22(2)31(29(34)24-16-14-23(15-17-24)25-11-9-18-30-20-25)21-26-10-6-7-12-27(26)35-19-8-4-5-13-28(32)33;1-3-22(2)31(29(34)25-14-12-23(13-15-25)24-16-18-30-19-17-24)21-26-9-6-7-10-27(26)35-20-8-4-5-11-28(32)33/h4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33);6-7,9-12,14-18,20,22H,3-5,8,13,19,21H2,1-2H3,(H,32,33);6-7,9-10,12-19,22H,3-5,8,11,20-21H2,1-2H3,(H,32,33)
• InChIKey: AROSXSLKLUPJPP-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 226.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.81
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 157208112) is 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is CCC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CCC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.CCC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is AROSXSLKLUPJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4.2C29H34N2O4/c1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33;1-3-22(2)31(29(34)24-16-14-23(15-17-24)25-11-9-18-30-20-25)21-26-10-6-7-12-27(26)35-19-8-4-5-13-28(32)33;1-3-22(2)31(29(34)25-14-12-23(13-15-25)24-16-18-30-19-17-24)21-26-9-6-7-10-27(26)35-20-8-4-5-11-28(32)33/h4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33);6-7,9-12,14-18,20,22H,3-5,8,13,19,21H2,1-2H3,(H,32,33);6-7,9-10,12-19,22H,3-5,8,11,20-21H2,1-2H3,(H,32,33).

What are the key properties of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 1422.81 g/mol, XLogP of 19.24, 39 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 157208112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).