(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C32H47FO3 — CID 139866280

About (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866280) has the molecular formula C32H47FO3 and a molecular weight of 498.72 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139866280
• Molecular Formula: C32H47FO3
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.35
• IUPAC Name: (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCCCC)CC4)CCC32)c(F)c1
• InChI: InChI=1S/C32H47FO3/c1-3-5-6-7-9-23-12-14-24(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)35-20-4-2/h4,17,19,22-26,28-29H,2-3,5-16,18,20-21H2,1H3
• InChIKey: WESCIVDVGHCMMI-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	8.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866280) is (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCCCC)CC4)CCC32)c(F)c1.

What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is WESCIVDVGHCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FO3/c1-3-5-6-7-9-23-12-14-24(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)35-20-4-2/h4,17,19,22-26,28-29H,2-3,5-16,18,20-21H2,1H3.

What are the key properties of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 498.72 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).