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

C26H28F4O — CID 71001338

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

3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001338) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

• Compound Name: 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
• PubChem CID: 71001338
• Molecular Formula: C26H28F4O
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21
• IUPAC Name: 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
• SMILES: CCCC1=CCC2C(CCc3ccc(-c4ccc(OC)c(F)c4F)c(F)c3F)CCC12
• InChI: InChI=1S/C26H28F4O/c1-3-4-15-7-10-19-16(8-11-18(15)19)5-6-17-9-12-20(24(28)23(17)27)21-13-14-22(31-2)26(30)25(21)29/h7,9,12-14,16,18-19H,3-6,8,10-11H2,1-2H3
• InChIKey: CTWHIAYBOWGVQC-UHFFFAOYSA-N
• XLogP: 7.62
• 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	7.62
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-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene?

The IUPAC name of 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001338) is 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene.

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

The canonical SMILES for 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene is CCCC1=CCC2C(CCc3ccc(-c4ccc(OC)c(F)c4F)c(F)c3F)CCC12.

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

The InChIKey is CTWHIAYBOWGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4O/c1-3-4-15-7-10-19-16(8-11-18(15)19)5-6-17-9-12-20(24(28)23(17)27)21-13-14-22(31-2)26(30)25(21)29/h7,9,12-14,16,18-19H,3-6,8,10-11H2,1-2H3.

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

3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 432.50 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).