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

C29H37FO — CID 139869719

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

2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869719) has the molecular formula C29H37FO and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869719
• Molecular Formula: C29H37FO
• Molecular Weight: 420.61 g/mol
• Exact Mass: 420.28
• IUPAC Name: 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2)cc1
• InChI: InChI=1S/C29H37FO/c1-3-5-6-7-21-8-10-22(11-9-21)25-15-17-28(29(30)20-25)26-13-12-24-19-27(31-4-2)16-14-23(24)18-26/h3,5,8-11,15,17,20,23-24,26-27H,4,6-7,12-14,16,18-19H2,1-2H3/b5-3+
• InChIKey: SECBMDYGIFHQQF-HWKANZROSA-N
• XLogP: 8.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.61
LogP ≤ 5	8.09
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-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869719) is 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2)cc1.

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

The InChIKey is SECBMDYGIFHQQF-HWKANZROSA-N. The full InChI is InChI=1S/C29H37FO/c1-3-5-6-7-21-8-10-22(11-9-21)25-15-17-28(29(30)20-25)26-13-12-24-19-27(31-4-2)16-14-23(24)18-26/h3,5,8-11,15,17,20,23-24,26-27H,4,6-7,12-14,16,18-19H2,1-2H3/b5-3+.

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

2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 420.61 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).