2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane

C27H32O4 — CID 130314268

About 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane

2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane (PubChem CID 130314268) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane
• PubChem CID: 130314268
• Molecular Formula: C27H32O4
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.23
• IUPAC Name: 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane
• SMILES: C=CCc1cc(C(C)(C)c2ccc(OC3CCO3)c(CC=C)c2)ccc1OCC1CO1
• InChI: InChI=1S/C27H32O4/c1-5-7-19-15-21(9-11-24(19)30-18-23-17-29-23)27(3,4)22-10-12-25(20(16-22)8-6-2)31-26-13-14-28-26/h5-6,9-12,15-16,23,26H,1-2,7-8,13-14,17-18H2,3-4H3
• InChIKey: WHMYYHVBOVMVSW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane?

The IUPAC name of 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane (CID 130314268) is 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane.

What is the SMILES notation for 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane?

The canonical SMILES for 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane is C=CCc1cc(C(C)(C)c2ccc(OC3CCO3)c(CC=C)c2)ccc1OCC1CO1.

What is the InChIKey of 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane?

The InChIKey is WHMYYHVBOVMVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-5-7-19-15-21(9-11-24(19)30-18-23-17-29-23)27(3,4)22-10-12-25(20(16-22)8-6-2)31-26-13-14-28-26/h5-6,9-12,15-16,23,26H,1-2,7-8,13-14,17-18H2,3-4H3.

What are the key properties of 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane?

2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane has a molecular weight of 420.55 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]oxetane is sourced from PubChem (CID 130314268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).