(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C29H43FO3 — CID 139869232

About (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869232) has the molecular formula C29H43FO3 and a molecular weight of 458.66 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139869232
• Molecular Formula: C29H43FO3
• Molecular Weight: 458.66 g/mol
• Exact Mass: 458.32
• IUPAC Name: (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: CCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC)c(F)c3)C2)CC1
• InChI: InChI=1S/C29H43FO3/c1-3-4-5-7-20-10-12-21(13-11-20)22-14-16-25-23(18-22)8-6-9-26(25)29(31)33-24-15-17-28(32-2)27(30)19-24/h15,17,19-23,25-26H,3-14,16,18H2,1-2H3
• InChIKey: UTKZZSRVBQAHGP-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.66
LogP ≤ 5	7.96
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 (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869232) is (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC)c(F)c3)C2)CC1.

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

The InChIKey is UTKZZSRVBQAHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FO3/c1-3-4-5-7-20-10-12-21(13-11-20)22-14-16-25-23(18-22)8-6-9-26(25)29(31)33-24-15-17-28(32-2)27(30)19-24/h15,17,19-23,25-26H,3-14,16,18H2,1-2H3.

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

(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 458.66 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).