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

C29H36F2O — CID 139867716

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

2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867716) has the molecular formula C29H36F2O and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-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]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867716
• Molecular Formula: C29H36F2O
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.27
• IUPAC Name: 2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)cc2)c(F)c1F
• InChI: InChI=1S/C29H36F2O/c1-3-5-6-7-22-15-17-27(29(31)28(22)30)21-10-8-20(9-11-21)23-12-13-25-19-26(32-4-2)16-14-24(25)18-23/h3,5,8-11,15,17,23-26H,4,6-7,12-14,16,18-19H2,1-2H3/b5-3+
• InChIKey: UQCXHRDXWIPQEX-HWKANZROSA-N
• XLogP: 8.23
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	8.23
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]phenyl]phenyl]-6-ethoxy-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]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867716) is 2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-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]phenyl]phenyl]-6-ethoxy-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]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)cc2)c(F)c1F.

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

The InChIKey is UQCXHRDXWIPQEX-HWKANZROSA-N. The full InChI is InChI=1S/C29H36F2O/c1-3-5-6-7-22-15-17-27(29(31)28(22)30)21-10-8-20(9-11-21)23-12-13-25-19-26(32-4-2)16-14-24(25)18-23/h3,5,8-11,15,17,23-26H,4,6-7,12-14,16,18-19H2,1-2H3/b5-3+.

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

2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.60 g/mol, XLogP of 8.23, 7 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]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).