2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C32H36N2O7 — CID 20601909

About 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601909) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
• PubChem CID: 20601909
• Molecular Formula: C32H36N2O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
• SMILES: CCCCOC(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1
• InChI: InChI=1S/C32H36N2O7/c1-2-3-20-39-32(38)33-23-10-14-25(15-11-23)41-27-18-16-26(17-19-27)40-24-12-8-22(9-13-24)21-30(35)34-29-7-5-4-6-28(29)31(36)37/h4-9,12-13,16-19,23,25H,2-3,10-11,14-15,20-21H2,1H3,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: ZMUYZXIHPMXUKH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
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 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601909) is 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is CCCCOC(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1.

What is the InChIKey of 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The InChIKey is ZMUYZXIHPMXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-2-3-20-39-32(38)33-23-10-14-25(15-11-23)41-27-18-16-26(17-19-27)40-24-12-8-22(9-13-24)21-30(35)34-29-7-5-4-6-28(29)31(36)37/h4-9,12-13,16-19,23,25H,2-3,10-11,14-15,20-21H2,1H3,(H,33,38)(H,34,35)(H,36,37).

What are the key properties of 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 560.65 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).