1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C39H48O7 — CID 20661045

About 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 20661045) has the molecular formula C39H48O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 20661045
• Molecular Formula: C39H48O7
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.34
• IUPAC Name: 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: COCCOc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCCOC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C39H48O7/c1-38(2,29-7-15-34(16-8-29)43-25-23-41-5)31-11-19-36(20-12-31)45-27-33(40)28-46-37-21-13-32(14-22-37)39(3,4)30-9-17-35(18-10-30)44-26-24-42-6/h7-22,33,40H,23-28H2,1-6H3
• InChIKey: BGKXDXPURWOQQG-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	7.21
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 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 20661045) is 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is COCCOc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCCOC)cc4)cc3)cc2)cc1.

What is the InChIKey of 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is BGKXDXPURWOQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O7/c1-38(2,29-7-15-34(16-8-29)43-25-23-41-5)31-11-19-36(20-12-31)45-27-33(40)28-46-37-21-13-32(14-22-37)39(3,4)30-9-17-35(18-10-30)44-26-24-42-6/h7-22,33,40H,23-28H2,1-6H3.

What are the key properties of 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 628.81 g/mol, XLogP of 7.21, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 20661045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).