[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C30H43FO3 — CID 139869006

About [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869006) has the molecular formula C30H43FO3 and a molecular weight of 470.67 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139869006
• Molecular Formula: C30H43FO3
• Molecular Weight: 470.67 g/mol
• Exact Mass: 470.32
• IUPAC Name: [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/COc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)c(F)c1
• InChI: InChI=1S/C30H43FO3/c1-3-5-18-33-25-15-17-29(28(31)20-25)34-30(32)27-9-6-8-24-19-23(14-16-26(24)27)22-12-10-21(7-4-2)11-13-22/h3,5,15,17,20-24,26-27H,4,6-14,16,18-19H2,1-2H3/b5-3+
• InChIKey: VZFLSPHAJFDQIX-HWKANZROSA-N
• XLogP: 8.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.67
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869006) is [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/COc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)c(F)c1.

What is the InChIKey of [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is VZFLSPHAJFDQIX-HWKANZROSA-N. The full InChI is InChI=1S/C30H43FO3/c1-3-5-18-33-25-15-17-29(28(31)20-25)34-30(32)27-9-6-8-24-19-23(14-16-26(24)27)22-12-10-21(7-4-2)11-13-22/h3,5,15,17,20-24,26-27H,4,6-14,16,18-19H2,1-2H3/b5-3+.

What are the key properties of [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 470.67 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).