2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde

C22H26F2O2 — CID 89203743

About 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde

2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde (PubChem CID 89203743) has the molecular formula C22H26F2O2 and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde
• PubChem CID: 89203743
• Molecular Formula: C22H26F2O2
• Molecular Weight: 360.44 g/mol
• Exact Mass: 360.19
• IUPAC Name: 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde
• SMILES: O=CCC1CCC(C2CC=C(c3ccc(C4CO4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C22H26F2O2/c23-21-18(9-10-19(22(21)24)20-13-26-20)17-7-5-16(6-8-17)15-3-1-14(2-4-15)11-12-25/h7,9-10,12,14-16,20H,1-6,8,11,13H2
• InChIKey: QVRKJZUJNTYHPY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde?

The IUPAC name of 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde (CID 89203743) is 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde.

What is the SMILES notation for 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde?

The canonical SMILES for 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde is O=CCC1CCC(C2CC=C(c3ccc(C4CO4)c(F)c3F)CC2)CC1.

What is the InChIKey of 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde?

The InChIKey is QVRKJZUJNTYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O2/c23-21-18(9-10-19(22(21)24)20-13-26-20)17-7-5-16(6-8-17)15-3-1-14(2-4-15)11-12-25/h7,9-10,12,14-16,20H,1-6,8,11,13H2.

What are the key properties of 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde?

2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde has a molecular weight of 360.44 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde is sourced from PubChem (CID 89203743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).