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

C27H30F2O — CID 139867786

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

2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867786) has the molecular formula C27H30F2O and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867786
• Molecular Formula: C27H30F2O
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.23
• IUPAC Name: 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCOC1CCC2CC(c3cc(F)c(C#Cc4ccc(C)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C27H30F2O/c1-3-30-24-12-11-20-14-21(9-10-22(20)15-24)23-16-26(28)25(27(29)17-23)13-8-19-6-4-18(2)5-7-19/h4-7,16-17,20-22,24H,3,9-12,14-15H2,1-2H3
• InChIKey: LWAODNZWAKBBLM-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867786) is 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3cc(F)c(C#Cc4ccc(C)cc4)c(F)c3)CCC2C1.

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

The InChIKey is LWAODNZWAKBBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O/c1-3-30-24-12-11-20-14-21(9-10-22(20)15-24)23-16-26(28)25(27(29)17-23)13-8-19-6-4-18(2)5-7-19/h4-7,16-17,20-22,24H,3,9-12,14-15H2,1-2H3.

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

2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 408.53 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).