6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene

C27H32F2O — CID 71001110

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

6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001110) has the molecular formula C27H32F2O and a molecular weight of 410.55 g/mol. Its IUPAC name is 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

• Compound Name: 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
• PubChem CID: 71001110
• Molecular Formula: C27H32F2O
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.24
• IUPAC Name: 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
• SMILES: CCCCOc1ccc(-c2ccc(C3=CCC4C(CCC)CCC34)cc2)c(F)c1F
• InChI: InChI=1S/C27H32F2O/c1-3-5-17-30-25-16-15-23(26(28)27(25)29)20-9-7-19(8-10-20)22-14-13-21-18(6-4-2)11-12-24(21)22/h7-10,14-16,18,21,24H,3-6,11-13,17H2,1-2H3
• InChIKey: WDFJBFZSHXJYSM-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	8.04
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 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?

The IUPAC name of 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001110) is 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene.

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

The canonical SMILES for 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene is CCCCOc1ccc(-c2ccc(C3=CCC4C(CCC)CCC34)cc2)c(F)c1F.

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

The InChIKey is WDFJBFZSHXJYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O/c1-3-5-17-30-25-16-15-23(26(28)27(25)29)20-9-7-19(8-10-20)22-14-13-21-18(6-4-2)11-12-24(21)22/h7-10,14-16,18,21,24H,3-6,11-13,17H2,1-2H3.

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

6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 410.55 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).