(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C31H44FNO2 — CID 139868002

About (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868002) has the molecular formula C31H44FNO2 and a molecular weight of 481.70 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139868002
• Molecular Formula: C31H44FNO2
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.34
• IUPAC Name: (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: CCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3)C2)CC1
• InChI: InChI=1S/C31H44FNO2/c1-2-3-4-5-6-8-22-11-13-23(14-12-22)24-16-18-28-25(19-24)9-7-10-29(28)31(34)35-27-17-15-26(21-33)30(32)20-27/h15,17,20,22-25,28-29H,2-14,16,18-19H2,1H3
• InChIKey: XJKSYKGMJJVIHD-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868002) is (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3)C2)CC1.

What is the InChIKey of (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is XJKSYKGMJJVIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FNO2/c1-2-3-4-5-6-8-22-11-13-23(14-12-22)24-16-18-28-25(19-24)9-7-10-29(28)31(34)35-27-17-15-26(21-33)30(32)20-27/h15,17,20,22-25,28-29H,2-14,16,18-19H2,1H3.

What are the key properties of (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 481.70 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).