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

C25H35FO2 — CID 22383206

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

(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 22383206) has the molecular formula C25H35FO2 and a molecular weight of 386.55 g/mol. Its IUPAC name is (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 22383206
• Molecular Formula: C25H35FO2
• Molecular Weight: 386.55 g/mol
• Exact Mass: 386.26
• IUPAC Name: (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C25H35FO2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(27)28-22-13-11-21(26)12-14-22/h11-14,17-20,23-24H,2-10,15-16H2,1H3
• InChIKey: LWKYEQGEWXVNIS-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 22383206) is (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3)C2)CC1.

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

The InChIKey is LWKYEQGEWXVNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(27)28-22-13-11-21(26)12-14-22/h11-14,17-20,23-24H,2-10,15-16H2,1H3.

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

(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 386.55 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 22383206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).