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

C32H36F2O — CID 139868568

About 2-[4-[2-(3,5-difluoro-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-(3,5-difluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868568) has the molecular formula C32H36F2O and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[4-[2-(3,5-difluoro-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-(3,5-difluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868568
• Molecular Formula: C32H36F2O
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.27
• IUPAC Name: 2-[4-[2-(3,5-difluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1c(F)cc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)cc1F
• InChI: InChI=1S/C32H36F2O/c1-3-5-6-7-24-12-15-29-22-28(17-16-27(29)19-24)26-13-10-23(11-14-26)8-9-25-20-30(33)32(31(34)21-25)35-18-4-2/h3-5,10-11,13-14,20-21,24,27-29H,2,6-7,12,15-19,22H2,1H3/b5-3+
• InChIKey: QTLJOKGIFNZGCO-HWKANZROSA-N
• XLogP: 8.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	8.59
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-(3,5-difluoro-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-(3,5-difluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868568) is 2-[4-[2-(3,5-difluoro-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-(3,5-difluoro-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-(3,5-difluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1c(F)cc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)cc1F.

What is the InChIKey of 2-[4-[2-(3,5-difluoro-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 QTLJOKGIFNZGCO-HWKANZROSA-N. The full InChI is InChI=1S/C32H36F2O/c1-3-5-6-7-24-12-15-29-22-28(17-16-27(29)19-24)26-13-10-23(11-14-26)8-9-25-20-30(33)32(31(34)21-25)35-18-4-2/h3-5,10-11,13-14,20-21,24,27-29H,2,6-7,12,15-19,22H2,1H3/b5-3+.

What are the key properties of 2-[4-[2-(3,5-difluoro-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-(3,5-difluoro-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 474.64 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,5-difluoro-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 139868568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).