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

C28H34F4O — CID 71001177

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

1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001177) has the molecular formula C28H34F4O and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
• PubChem CID: 71001177
• Molecular Formula: C28H34F4O
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.25
• IUPAC Name: 1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
• SMILES: CCCCCC1CCC2C(c3ccc(-c4ccc(OCCC)c(F)c4F)c(F)c3F)CCC12
• InChI: InChI=1S/C28H34F4O/c1-3-5-6-7-17-8-9-19-18(17)10-11-20(19)21-12-13-22(26(30)25(21)29)23-14-15-24(33-16-4-2)28(32)27(23)31/h12-15,17-20H,3-11,16H2,1-2H3
• InChIKey: AFXDUITWRSYFGF-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	8.80
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-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The IUPAC name of 1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001177) is 1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

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

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

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

The InChIKey is AFXDUITWRSYFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4O/c1-3-5-6-7-17-8-9-19-18(17)10-11-20(19)21-12-13-22(26(30)25(21)29)23-14-15-24(33-16-4-2)28(32)27(23)31/h12-15,17-20H,3-11,16H2,1-2H3.

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

1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 462.57 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).