3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene

C26H28F4O — CID 71001204

About 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene

3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001204) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

• Compound Name: 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
• PubChem CID: 71001204
• Molecular Formula: C26H28F4O
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21
• IUPAC Name: 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
• SMILES: CCCOc1ccc(-c2ccc(C3CCC4C(CCC)=CCC43)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C26H28F4O/c1-3-5-15-6-7-17-16(15)8-9-18(17)19-10-11-20(24(28)23(19)27)21-12-13-22(31-14-4-2)26(30)25(21)29/h6,10-13,16-18H,3-5,7-9,14H2,1-2H3
• InChIKey: JPQYGDRCTRFHOA-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene?

The IUPAC name of 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001204) is 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene.

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

The canonical SMILES for 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene is CCCOc1ccc(-c2ccc(C3CCC4C(CCC)=CCC43)c(F)c2F)c(F)c1F.

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

The InChIKey is JPQYGDRCTRFHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4O/c1-3-5-15-6-7-17-16(15)8-9-18(17)19-10-11-20(24(28)23(19)27)21-12-13-22(31-14-4-2)26(30)25(21)29/h6,10-13,16-18H,3-5,7-9,14H2,1-2H3.

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

3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 432.50 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).