2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

C31H37NO8 — CID 22232306

About 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232306) has the molecular formula C31H37NO8 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232306
• Molecular Formula: C31H37NO8
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2ccccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C31H37NO8/c1-3-38-29(30(33)34)22-24-14-16-26(17-15-24)39-21-19-32(18-9-20-37-23-25-10-5-4-6-11-25)31(35)40-28-13-8-7-12-27(28)36-2/h4-8,10-17,29H,3,9,18-23H2,1-2H3,(H,33,34)
• InChIKey: XMOPORFHIJEVNC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.21
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 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22232306) is 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2ccccc2OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is XMOPORFHIJEVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO8/c1-3-38-29(30(33)34)22-24-14-16-26(17-15-24)39-21-19-32(18-9-20-37-23-25-10-5-4-6-11-25)31(35)40-28-13-8-7-12-27(28)36-2/h4-8,10-17,29H,3,9,18-23H2,1-2H3,(H,33,34).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 5.21, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).