ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate

C33H34N2O5 — CID 18625702

About ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate

ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate (PubChem CID 18625702) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
• PubChem CID: 18625702
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
• SMILES: CCOC(=O)C(CCOc1ccccc1)Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1
• InChI: InChI=1S/C33H34N2O5/c1-2-38-33(37)28(19-22-39-29-8-4-3-5-9-29)24-25-11-17-30(18-12-25)40-23-21-35-32(36)27-15-13-26(14-16-27)31-10-6-7-20-34-31/h3-18,20,28H,2,19,21-24H2,1H3,(H,35,36)
• InChIKey: USGIFYDOCUNIBX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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 ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

The IUPAC name of ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate (CID 18625702) is ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate.

What is the SMILES notation for ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

The canonical SMILES for ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate is CCOC(=O)C(CCOc1ccccc1)Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1.

What is the InChIKey of ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

The InChIKey is USGIFYDOCUNIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-2-38-33(37)28(19-22-39-29-8-4-3-5-9-29)24-25-11-17-30(18-12-25)40-23-21-35-32(36)27-15-13-26(14-16-27)31-10-6-7-20-34-31/h3-18,20,28H,2,19,21-24H2,1H3,(H,35,36).

What are the key properties of ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate?

ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate has a molecular weight of 538.64 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 18625702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).