2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

C40H46O6 — CID 118013692

About 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane (PubChem CID 118013692) has the molecular formula C40H46O6 and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
• PubChem CID: 118013692
• Molecular Formula: C40H46O6
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.33
• IUPAC Name: 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
• SMILES: CCCCOc1ccc(C(c2ccc(OCCCC)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C40H46O6/c1-3-5-23-41-33-15-7-29(8-16-33)39(30-9-17-34(18-10-30)42-24-6-4-2)40(31-11-19-35(20-12-31)43-25-37-27-45-37)32-13-21-36(22-14-32)44-26-38-28-46-38/h7-22,37-40H,3-6,23-28H2,1-2H3
• InChIKey: ZKCLXKOQGQDSDF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane (CID 118013692) is 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane is CCCCOc1ccc(C(c2ccc(OCCCC)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

The InChIKey is ZKCLXKOQGQDSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O6/c1-3-5-23-41-33-15-7-29(8-16-33)39(30-9-17-34(18-10-30)42-24-6-4-2)40(31-11-19-35(20-12-31)43-25-37-27-45-37)32-13-21-36(22-14-32)44-26-38-28-46-38/h7-22,37-40H,3-6,23-28H2,1-2H3.

What are the key properties of 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane has a molecular weight of 622.80 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 118013692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).