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

C32H37FO — CID 139867265

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

2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867265) has the molecular formula C32H37FO and a molecular weight of 456.65 g/mol. Its IUPAC name is 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867265
• Molecular Formula: C32H37FO
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.28
• IUPAC Name: 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)c(F)c1
• InChI: InChI=1S/C32H37FO/c1-3-5-6-7-25-11-15-30-22-29(17-16-28(30)21-25)26-12-8-24(9-13-26)10-14-27-18-19-31(23-32(27)33)34-20-4-2/h3-5,8-9,12-13,18-19,23,25,28-30H,2,6-7,11,15-17,20-22H2,1H3/b5-3+
• InChIKey: LKQMCCZVDFQAJA-HWKANZROSA-N
• XLogP: 8.45
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867265) is 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)c(F)c1.

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

The InChIKey is LKQMCCZVDFQAJA-HWKANZROSA-N. The full InChI is InChI=1S/C32H37FO/c1-3-5-6-7-25-11-15-30-22-29(17-16-28(30)21-25)26-12-8-24(9-13-26)10-14-27-18-19-31(23-32(27)33)34-20-4-2/h3-5,8-9,12-13,18-19,23,25,28-30H,2,6-7,11,15-17,20-22H2,1H3/b5-3+.

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

2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 456.65 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).