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

C32H45FO3 — CID 139870238

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

[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139870238) has the molecular formula C32H45FO3 and a molecular weight of 496.71 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-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-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139870238
• Molecular Formula: C32H45FO3
• Molecular Weight: 496.71 g/mol
• Exact Mass: 496.34
• IUPAC Name: [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC/C=C/C)cc3F)C2)CC1
• InChI: InChI=1S/C32H45FO3/c1-3-5-7-9-23-12-14-24(15-13-23)25-16-18-28-26(21-25)10-8-11-29(28)32(34)36-31-19-17-27(22-30(31)33)35-20-6-4-2/h3-6,17,19,22-26,28-29H,7-16,18,20-21H2,1-2H3/b5-3+,6-4+
• InChIKey: URJGDSNTASBNAP-GGWOSOGESA-N
• XLogP: 8.68
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.71
LogP ≤ 5	8.68
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-[(E)-pent-3-enyl]cyclohexyl]-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-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139870238) is [4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-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-[(E)-pent-3-enyl]cyclohexyl]-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-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC/C=C/C)cc3F)C2)CC1.

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

The InChIKey is URJGDSNTASBNAP-GGWOSOGESA-N. The full InChI is InChI=1S/C32H45FO3/c1-3-5-7-9-23-12-14-24(15-13-23)25-16-18-28-26(21-25)10-8-11-29(28)32(34)36-31-19-17-27(22-30(31)33)35-20-6-4-2/h3-6,17,19,22-26,28-29H,7-16,18,20-21H2,1-2H3/b5-3+,6-4+.

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

[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 496.71 g/mol, XLogP of 8.68, 9 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-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139870238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).