2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane

C27H36F2O — CID 88861107

About 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane

2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane (PubChem CID 88861107) has the molecular formula C27H36F2O and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane
• PubChem CID: 88861107
• Molecular Formula: C27H36F2O
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.27
• IUPAC Name: 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane
• SMILES: CCCC1=CCC(C2CCC(/C=C/CCc3ccc(C4CO4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C27H36F2O/c1-2-5-19-8-12-21(13-9-19)22-14-10-20(11-15-22)6-3-4-7-23-16-17-24(25-18-30-25)27(29)26(23)28/h3,6,8,16-17,20-22,25H,2,4-5,7,9-15,18H2,1H3/b6-3+
• InChIKey: SHJBZKTVYMZRHV-ZZXKWVIFSA-N
• XLogP: 7.86
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane?

The IUPAC name of 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane (CID 88861107) is 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane.

What is the SMILES notation for 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane?

The canonical SMILES for 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane is CCCC1=CCC(C2CCC(/C=C/CCc3ccc(C4CO4)c(F)c3F)CC2)CC1.

What is the InChIKey of 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane?

The InChIKey is SHJBZKTVYMZRHV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H36F2O/c1-2-5-19-8-12-21(13-9-19)22-14-10-20(11-15-22)6-3-4-7-23-16-17-24(25-18-30-25)27(29)26(23)28/h3,6,8,16-17,20-22,25H,2,4-5,7,9-15,18H2,1H3/b6-3+.

What are the key properties of 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane?

2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane has a molecular weight of 414.58 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane is sourced from PubChem (CID 88861107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).