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

C28H30F2 — CID 139867340

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

2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867340) has the molecular formula C28H30F2 and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867340
• Molecular Formula: C28H30F2
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.23
• IUPAC Name: 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/C1CCC2CC(c3ccc(C#Cc4cc(F)c(C)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C28H30F2/c1-3-4-21-9-12-26-18-25(14-13-24(26)15-21)23-10-7-20(8-11-23)5-6-22-16-27(29)19(2)28(30)17-22/h3-4,7-8,10-11,16-17,21,24-26H,9,12-15,18H2,1-2H3/b4-3+
• InChIKey: FYOQANLREXBSFP-ONEGZZNKSA-N
• XLogP: 7.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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

The IUPAC name of 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867340) is 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-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-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3ccc(C#Cc4cc(F)c(C)c(F)c4)cc3)CCC2C1.

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

The InChIKey is FYOQANLREXBSFP-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H30F2/c1-3-4-21-9-12-26-18-25(14-13-24(26)15-21)23-10-7-20(8-11-23)5-6-22-16-27(29)19(2)28(30)17-22/h3-4,7-8,10-11,16-17,21,24-26H,9,12-15,18H2,1-2H3/b4-3+.

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

2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 404.54 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).