1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C27H32F4O — CID 71001176

About 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001176) has the molecular formula C27H32F4O and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

• Compound Name: 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
• PubChem CID: 71001176
• Molecular Formula: C27H32F4O
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.24
• IUPAC Name: 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
• SMILES: CCCCCC1CCC2C(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CCC12
• InChI: InChI=1S/C27H32F4O/c1-3-5-6-7-16-8-9-18-17(16)10-11-19(18)20-12-13-21(25(29)24(20)28)22-14-15-23(32-4-2)27(31)26(22)30/h12-19H,3-11H2,1-2H3
• InChIKey: YUJIRJCANCXDJN-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The IUPAC name of 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001176) is 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

What is the SMILES notation for 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The canonical SMILES for 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCCCC1CCC2C(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CCC12.

What is the InChIKey of 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The InChIKey is YUJIRJCANCXDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O/c1-3-5-6-7-16-8-9-18-17(16)10-11-19(18)20-12-13-21(25(29)24(20)28)22-14-15-23(32-4-2)27(31)26(22)30/h12-19H,3-11H2,1-2H3.

What are the key properties of 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 448.54 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).