3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid

C23H32F2O2 — CID 141020406

About 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid

3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid (PubChem CID 141020406) has the molecular formula C23H32F2O2 and a molecular weight of 378.50 g/mol. Its IUPAC name is 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid
• PubChem CID: 141020406
• Molecular Formula: C23H32F2O2
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.24
• IUPAC Name: 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid
• SMILES: CCCCCCC1CCC2CC(c3c(F)cc(C(=O)O)cc3F)CCC2C1
• InChI: InChI=1S/C23H32F2O2/c1-2-3-4-5-6-15-7-8-17-12-18(10-9-16(17)11-15)22-20(24)13-19(23(26)27)14-21(22)25/h13-18H,2-12H2,1H3,(H,26,27)
• InChIKey: BYBNZPZRCWJKRZ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid?

The IUPAC name of 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid (CID 141020406) is 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid.

What is the SMILES notation for 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid?

The canonical SMILES for 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid is CCCCCCC1CCC2CC(c3c(F)cc(C(=O)O)cc3F)CCC2C1.

What is the InChIKey of 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid?

The InChIKey is BYBNZPZRCWJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O2/c1-2-3-4-5-6-15-7-8-17-12-18(10-9-16(17)11-15)22-20(24)13-19(23(26)27)14-21(22)25/h13-18H,2-12H2,1H3,(H,26,27).

What are the key properties of 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid?

3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid has a molecular weight of 378.50 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid is sourced from PubChem (CID 141020406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).