2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol

C37H42O7 — CID 159987730

About 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol

2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol (PubChem CID 159987730) has the molecular formula C37H42O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol
• PubChem CID: 159987730
• Molecular Formula: C37H42O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.29
• IUPAC Name: 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol
• SMILES: CCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1.COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C20H24O4.C17H18O3/c1-2-17(21)12-22-18-7-3-15(4-8-18)11-16-5-9-19(10-6-16)23-13-20-14-24-20;1-18-15-6-2-13(3-7-15)10-14-4-8-16(9-5-14)19-11-17-12-20-17/h3-10,17,20-21H,2,11-14H2,1H3;2-9,17H,10-12H2,1H3
• InChIKey: OGNXZAMMNPIIEI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol?

The IUPAC name of 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol (CID 159987730) is 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol.

What is the SMILES notation for 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol?

The canonical SMILES for 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol is CCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1.COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol?

The InChIKey is OGNXZAMMNPIIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4.C17H18O3/c1-2-17(21)12-22-18-7-3-15(4-8-18)11-16-5-9-19(10-6-16)23-13-20-14-24-20;1-18-15-6-2-13(3-7-15)10-14-4-8-16(9-5-14)19-11-17-12-20-17/h3-10,17,20-21H,2,11-14H2,1H3;2-9,17H,10-12H2,1H3.

What are the key properties of 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol?

2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol has a molecular weight of 598.74 g/mol, XLogP of 6.27, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol is sourced from PubChem (CID 159987730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).