4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid

C38H42O7 — CID 46928984

About 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 46928984) has the molecular formula C38H42O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
• PubChem CID: 46928984
• Molecular Formula: C38H42O7
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.29
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(OCc3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
• InChI: InChI=1S/C38H42O7/c39-37(40)20-12-24-44-36-19-11-18-31(35(36)21-22-38(41)42)17-7-1-2-10-23-43-33-25-32(30-15-8-4-9-16-30)26-34(27-33)45-28-29-13-5-3-6-14-29/h3-6,8-9,11,13-16,18-19,25-27H,1-2,7,10,12,17,20-24,28H2,(H,39,40)(H,41,42)
• InChIKey: MLUPRFUYPSAATH-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid (CID 46928984) is 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(OCc3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O.

What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid?

The InChIKey is MLUPRFUYPSAATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O7/c39-37(40)20-12-24-44-36-19-11-18-31(35(36)21-22-38(41)42)17-7-1-2-10-23-43-33-25-32(30-15-8-4-9-16-30)26-34(27-33)45-28-29-13-5-3-6-14-29/h3-6,8-9,11,13-16,18-19,25-27H,1-2,7,10,12,17,20-24,28H2,(H,39,40)(H,41,42).

What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid?

4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 610.75 g/mol, XLogP of 8.38, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 46928984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).