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

C28H35FO — CID 139867684

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

2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867684) has the molecular formula C28H35FO and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867684
• Molecular Formula: C28H35FO
• Molecular Weight: 406.59 g/mol
• Exact Mass: 406.27
• IUPAC Name: 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCC1CCC2CC(c3ccc(-c4ccc(OC)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C28H35FO/c1-3-4-5-6-20-7-8-23-18-25(10-9-22(23)17-20)27-16-13-24(19-28(27)29)21-11-14-26(30-2)15-12-21/h3-4,11-16,19-20,22-23,25H,5-10,17-18H2,1-2H3/b4-3+
• InChIKey: RSFABBQPSSRENN-ONEGZZNKSA-N
• XLogP: 8.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.59
LogP ≤ 5	8.16
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-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867684) is 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCC1CCC2CC(c3ccc(-c4ccc(OC)cc4)cc3F)CCC2C1.

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

The InChIKey is RSFABBQPSSRENN-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H35FO/c1-3-4-5-6-20-7-8-23-18-25(10-9-22(23)17-20)27-16-13-24(19-28(27)29)21-11-14-26(30-2)15-12-21/h3-4,11-16,19-20,22-23,25H,5-10,17-18H2,1-2H3/b4-3+.

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

2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 406.59 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).