2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane

C31H38O4 — CID 87427665

About 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane

2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane (PubChem CID 87427665) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane.

Molecular Properties

• Compound Name: 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane
• PubChem CID: 87427665
• Molecular Formula: C31H38O4
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.28
• IUPAC Name: 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane
• SMILES: CCCCCCCC(Oc1cccc(C2=CC=C(c3ccc(OCC4CO4)cc3)CC2)c1)C1CO1
• InChI: InChI=1S/C31H38O4/c1-2-3-4-5-6-10-30(31-22-34-31)35-28-9-7-8-26(19-28)25-13-11-23(12-14-25)24-15-17-27(18-16-24)32-20-29-21-33-29/h7-9,11,13,15-19,29-31H,2-6,10,12,14,20-22H2,1H3
• InChIKey: NQLBELBJDUXINS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane?

The IUPAC name of 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane (CID 87427665) is 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane.

What is the SMILES notation for 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane?

The canonical SMILES for 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane is CCCCCCCC(Oc1cccc(C2=CC=C(c3ccc(OCC4CO4)cc3)CC2)c1)C1CO1.

What is the InChIKey of 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane?

The InChIKey is NQLBELBJDUXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-2-3-4-5-6-10-30(31-22-34-31)35-28-9-7-8-26(19-28)25-13-11-23(12-14-25)24-15-17-27(18-16-24)32-20-29-21-33-29/h7-9,11,13,15-19,29-31H,2-6,10,12,14,20-22H2,1H3.

What are the key properties of 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane?

2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane has a molecular weight of 474.64 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane is sourced from PubChem (CID 87427665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).