2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid

C28H30O6 — CID 18443418

About 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid (PubChem CID 18443418) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
• PubChem CID: 18443418
• Molecular Formula: C28H30O6
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
• SMILES: C=CCc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C28H30O6/c1-3-8-22-19-21(20-27(31-2)28(29)30)11-16-26(22)33-18-7-17-32-23-12-14-25(15-13-23)34-24-9-5-4-6-10-24/h3-6,9-16,19,27H,1,7-8,17-18,20H2,2H3,(H,29,30)
• InChIKey: LEKCISHJRBCPJW-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid?

The IUPAC name of 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid (CID 18443418) is 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid.

What is the SMILES notation for 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid?

The canonical SMILES for 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid is C=CCc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid?

The InChIKey is LEKCISHJRBCPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-3-8-22-19-21(20-27(31-2)28(29)30)11-16-26(22)33-18-7-17-32-23-12-14-25(15-13-23)34-24-9-5-4-6-10-24/h3-6,9-16,19,27H,1,7-8,17-18,20H2,2H3,(H,29,30).

What are the key properties of 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid?

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid has a molecular weight of 462.54 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid is sourced from PubChem (CID 18443418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).