6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene

C27H36F2O — CID 71001161

About 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene

6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001161) has the molecular formula C27H36F2O and a molecular weight of 414.58 g/mol. Its IUPAC name is 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

• Compound Name: 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene
• PubChem CID: 71001161
• Molecular Formula: C27H36F2O
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.27
• IUPAC Name: 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene
• SMILES: CCCCCC1CCC2C(C3CC=C(c4ccc(OCC)c(F)c4F)CC3)=CCC12
• InChI: InChI=1S/C27H36F2O/c1-3-5-6-7-18-12-13-24-21(18)14-15-22(24)19-8-10-20(11-9-19)23-16-17-25(30-4-2)27(29)26(23)28/h10,15-19,21,24H,3-9,11-14H2,1-2H3
• InChIKey: NTVWWZGDPYROAU-UHFFFAOYSA-N
• XLogP: 8.10
• 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	414.58
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene?

The IUPAC name of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001161) is 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene.

What is the SMILES notation for 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene?

The canonical SMILES for 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene is CCCCCC1CCC2C(C3CC=C(c4ccc(OCC)c(F)c4F)CC3)=CCC12.

What is the InChIKey of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene?

The InChIKey is NTVWWZGDPYROAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O/c1-3-5-6-7-18-12-13-24-21(18)14-15-22(24)19-8-10-20(11-9-19)23-16-17-25(30-4-2)27(29)26(23)28/h10,15-19,21,24H,3-9,11-14H2,1-2H3.

What are the key properties of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene?

6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 414.58 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).