1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid

C26H32F2O2 — CID 141020454

About 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid

1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid (PubChem CID 141020454) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
• PubChem CID: 141020454
• Molecular Formula: C26H32F2O2
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.24
• IUPAC Name: 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
• SMILES: CCCCCC1CCC2CC(c3ccc4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H32F2O2/c1-2-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)24(25(22)28)26(29)30/h10-11,14-19H,2-9,12-13H2,1H3,(H,29,30)
• InChIKey: ODLKBTNQUQPIQE-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	7.70
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 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The IUPAC name of 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid (CID 141020454) is 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

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

The canonical SMILES for 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid is CCCCCC1CCC2CC(c3ccc4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1.

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

The InChIKey is ODLKBTNQUQPIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O2/c1-2-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)24(25(22)28)26(29)30/h10-11,14-19H,2-9,12-13H2,1H3,(H,29,30).

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

1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid has a molecular weight of 414.54 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 141020454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).