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

C27H30F2O2 — CID 139868500

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

2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868500) has the molecular formula C27H30F2O2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868500
• Molecular Formula: C27H30F2O2
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.22
• IUPAC Name: 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCOC1CCC2CC(c3ccc(C#Cc4ccc(OC)cc4)c(F)c3F)CCC2C1
• InChI: InChI=1S/C27H30F2O2/c1-3-31-24-14-10-20-16-22(9-8-21(20)17-24)25-15-11-19(26(28)27(25)29)7-4-18-5-12-23(30-2)13-6-18/h5-6,11-13,15,20-22,24H,3,8-10,14,16-17H2,1-2H3
• InChIKey: PYTMYMFOMRISGT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	6.46
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-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868500) is 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3ccc(C#Cc4ccc(OC)cc4)c(F)c3F)CCC2C1.

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

The InChIKey is PYTMYMFOMRISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O2/c1-3-31-24-14-10-20-16-22(9-8-21(20)17-24)25-15-11-19(26(28)27(25)29)7-4-18-5-12-23(30-2)13-6-18/h5-6,11-13,15,20-22,24H,3,8-10,14,16-17H2,1-2H3.

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

2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 424.53 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).