ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate

C35H38N2O6 — CID 18625864

About ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate

ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 18625864) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate
• PubChem CID: 18625864
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(OC)cn3)cc2)cc1)Oc1ccc(C(C)C)cc1
• InChI: InChI=1S/C35H38N2O6/c1-5-41-35(39)33(43-30-16-12-26(13-17-30)24(2)3)22-25-6-14-29(15-7-25)42-21-20-36-34(38)28-10-8-27(9-11-28)32-19-18-31(40-4)23-37-32/h6-19,23-24,33H,5,20-22H2,1-4H3,(H,36,38)
• InChIKey: YRCGWYQOHQZGMK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate?

The IUPAC name of ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate (CID 18625864) is ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate.

What is the SMILES notation for ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate?

The canonical SMILES for ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate is CCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(OC)cn3)cc2)cc1)Oc1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate?

The InChIKey is YRCGWYQOHQZGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-5-41-35(39)33(43-30-16-12-26(13-17-30)24(2)3)22-25-6-14-29(15-7-25)42-21-20-36-34(38)28-10-8-27(9-11-28)32-19-18-31(40-4)23-37-32/h6-19,23-24,33H,5,20-22H2,1-4H3,(H,36,38).

What are the key properties of ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate?

ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 582.70 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 18625864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).