2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C37H50F2O — CID 67967449

About 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967449) has the molecular formula C37H50F2O and a molecular weight of 548.80 g/mol. Its IUPAC name is 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967449
• Molecular Formula: C37H50F2O
• Molecular Weight: 548.80 g/mol
• Exact Mass: 548.38
• IUPAC Name: 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(OCc2ccc(C3CCC4CC(C5CCC(CCC)CC5)CCC4C3)cc2)c(F)c1F
• InChI: InChI=1S/C37H50F2O/c1-3-5-6-8-30-21-22-35(37(39)36(30)38)40-25-27-11-15-29(16-12-27)32-18-20-33-23-31(17-19-34(33)24-32)28-13-9-26(7-4-2)10-14-28/h3,5,11-12,15-16,21-22,26,28,31-34H,4,6-10,13-14,17-20,23-25H2,1-2H3/b5-3+
• InChIKey: WELPHHKPVBOGOE-HWKANZROSA-N
• XLogP: 10.96
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.80
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967449) is 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(OCc2ccc(C3CCC4CC(C5CCC(CCC)CC5)CCC4C3)cc2)c(F)c1F.

What is the InChIKey of 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is WELPHHKPVBOGOE-HWKANZROSA-N. The full InChI is InChI=1S/C37H50F2O/c1-3-5-6-8-30-21-22-35(37(39)36(30)38)40-25-27-11-15-29(16-12-27)32-18-20-33-23-31(17-19-34(33)24-32)28-13-9-26(7-4-2)10-14-28/h3,5,11-12,15-16,21-22,26,28,31-34H,4,6-10,13-14,17-20,23-25H2,1-2H3/b5-3+.

What are the key properties of 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 548.80 g/mol, XLogP of 10.96, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).