methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate

C31H38O6 — CID 91458204

About methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate

methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate (PubChem CID 91458204) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate
• PubChem CID: 91458204
• Molecular Formula: C31H38O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCCOc2ccc(-c3ccc(CC(C)C)cc3)cc2)cc1OC)OC
• InChI: InChI=1S/C31H38O6/c1-22(2)19-23-7-9-24(10-8-23)25-11-14-27(15-12-25)36-17-6-18-37-28-16-13-26(29(21-28)33-3)20-30(34-4)31(32)35-5/h7-16,21-22,30H,6,17-20H2,1-5H3
• InChIKey: AZLMCWYKKDEMIU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
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 methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate (CID 91458204) is methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCCOc2ccc(-c3ccc(CC(C)C)cc3)cc2)cc1OC)OC.

What is the InChIKey of methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate?

The InChIKey is AZLMCWYKKDEMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O6/c1-22(2)19-23-7-9-24(10-8-23)25-11-14-27(15-12-25)36-17-6-18-37-28-16-13-26(29(21-28)33-3)20-30(34-4)31(32)35-5/h7-16,21-22,30H,6,17-20H2,1-5H3.

What are the key properties of methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate?

methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate has a molecular weight of 506.64 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate is sourced from PubChem (CID 91458204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).