2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane

C27H30O4 — CID 87427230

About 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane

2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane (PubChem CID 87427230) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane
• PubChem CID: 87427230
• Molecular Formula: C27H30O4
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.21
• IUPAC Name: 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane
• SMILES: CCCc1cc(C2=CCC(c3ccc(OCC4CO4)cc3)=CC2)ccc1OCC1CO1
• InChI: InChI=1S/C27H30O4/c1-2-3-23-14-22(10-13-27(23)31-18-26-17-30-26)21-6-4-19(5-7-21)20-8-11-24(12-9-20)28-15-25-16-29-25/h4,7-14,25-26H,2-3,5-6,15-18H2,1H3
• InChIKey: FWWHYTODDGSMHD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane (CID 87427230) is 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane is CCCc1cc(C2=CCC(c3ccc(OCC4CO4)cc3)=CC2)ccc1OCC1CO1.

What is the InChIKey of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane?

The InChIKey is FWWHYTODDGSMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-2-3-23-14-22(10-13-27(23)31-18-26-17-30-26)21-6-4-19(5-7-21)20-8-11-24(12-9-20)28-15-25-16-29-25/h4,7-14,25-26H,2-3,5-6,15-18H2,1H3.

What are the key properties of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane?

2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane has a molecular weight of 418.53 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane is sourced from PubChem (CID 87427230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).