4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

C40H50O7 — CID 158947907

About 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 158947907) has the molecular formula C40H50O7 and a molecular weight of 642.83 g/mol. Its IUPAC name is 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
• PubChem CID: 158947907
• Molecular Formula: C40H50O7
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.36
• IUPAC Name: 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
• SMILES: CCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.COCCOc1ccc(C(C)(C)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C22H28O4.C18H22O3/c1-4-18(23)13-24-19-9-5-16(6-10-19)22(2,3)17-7-11-20(12-8-17)25-14-21-15-26-21;1-18(2,14-4-8-16(19)9-5-14)15-6-10-17(11-7-15)21-13-12-20-3/h5-12,18,21,23H,4,13-15H2,1-3H3;4-11,19H,12-13H2,1-3H3
• InChIKey: JLBAXEMCTOKTAA-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The IUPAC name of 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 158947907) is 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

What is the SMILES notation for 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The canonical SMILES for 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.COCCOc1ccc(C(C)(C)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The InChIKey is JLBAXEMCTOKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4.C18H22O3/c1-4-18(23)13-24-19-9-5-16(6-10-19)22(2,3)17-7-11-20(12-8-17)25-14-21-15-26-21;1-18(2,14-4-8-16(19)9-5-14)15-6-10-17(11-7-15)21-13-12-20-3/h5-12,18,21,23H,4,13-15H2,1-3H3;4-11,19H,12-13H2,1-3H3.

What are the key properties of 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 642.83 g/mol, XLogP of 7.68, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 158947907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).