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

C27H29F3O2 — CID 139866895

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

2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866895) has the molecular formula C27H29F3O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866895
• Molecular Formula: C27H29F3O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCOC1CCC2CC(c3ccc(C#Cc4ccc(OC)c(F)c4F)cc3F)CCC2C1
• InChI: InChI=1S/C27H29F3O2/c1-3-32-22-11-9-19-15-21(8-7-20(19)16-22)23-12-5-17(14-24(23)28)4-6-18-10-13-25(31-2)27(30)26(18)29/h5,10,12-14,19-22H,3,7-9,11,15-16H2,1-2H3
• InChIKey: BEKMPTQKXAPZJC-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866895) is 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3ccc(C#Cc4ccc(OC)c(F)c4F)cc3F)CCC2C1.

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

The InChIKey is BEKMPTQKXAPZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O2/c1-3-32-22-11-9-19-15-21(8-7-20(19)16-22)23-12-5-17(14-24(23)28)4-6-18-10-13-25(31-2)27(30)26(18)29/h5,10,12-14,19-22H,3,7-9,11,15-16H2,1-2H3.

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

2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).