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

C28H40F2O2 — CID 139869664

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

(2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869664) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139869664
• Molecular Formula: C28H40F2O2
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.30
• IUPAC Name: (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: CCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3F)C2)CC1
• InChI: InChI=1S/C28H40F2O2/c1-2-3-4-6-19-9-11-20(12-10-19)21-13-15-24-22(17-21)7-5-8-25(24)28(31)32-27-16-14-23(29)18-26(27)30/h14,16,18-22,24-25H,2-13,15,17H2,1H3
• InChIKey: DCZIPQQTCYQFBN-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869664) is (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3F)C2)CC1.

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

The InChIKey is DCZIPQQTCYQFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-2-3-4-6-19-9-11-20(12-10-19)21-13-15-24-22(17-21)7-5-8-25(24)28(31)32-27-16-14-23(29)18-26(27)30/h14,16,18-22,24-25H,2-13,15,17H2,1H3.

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

(2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 446.62 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).