2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane

C47H52O6 — CID 130209636

About 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane (PubChem CID 130209636) has the molecular formula C47H52O6 and a molecular weight of 712.93 g/mol. Its IUPAC name is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane
• PubChem CID: 130209636
• Molecular Formula: C47H52O6
• Molecular Weight: 712.93 g/mol
• Exact Mass: 712.38
• IUPAC Name: 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane
• SMILES: C=CCc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)c(CC=C)c3)c3ccc(OCC4CO4)c(CC=C)c3)cc2)ccc1OCC1CO1
• InChI: InChI=1S/C47H52O6/c1-7-10-32-23-37(17-20-43(32)51-29-40-26-48-40)46(4,5)35-13-15-36(16-14-35)47(6,38-18-21-44(33(24-38)11-8-2)52-30-41-27-49-41)39-19-22-45(34(25-39)12-9-3)53-31-42-28-50-42/h7-9,13-25,40-42H,1-3,10-12,26-31H2,4-6H3
• InChIKey: MKCHWPREYIQARH-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane (CID 130209636) is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane is C=CCc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)c(CC=C)c3)c3ccc(OCC4CO4)c(CC=C)c3)cc2)ccc1OCC1CO1.

What is the InChIKey of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?

The InChIKey is MKCHWPREYIQARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O6/c1-7-10-32-23-37(17-20-43(32)51-29-40-26-48-40)46(4,5)35-13-15-36(16-14-35)47(6,38-18-21-44(33(24-38)11-8-2)52-30-41-27-49-41)39-19-22-45(34(25-39)12-9-3)53-31-42-28-50-42/h7-9,13-25,40-42H,1-3,10-12,26-31H2,4-6H3.

What are the key properties of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane has a molecular weight of 712.93 g/mol, XLogP of 8.89, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane is sourced from PubChem (CID 130209636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).