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

C31H43F2NO2 — CID 139868541

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

(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868541) has the molecular formula C31H43F2NO2 and a molecular weight of 499.69 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139868541
• Molecular Formula: C31H43F2NO2
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.33
• IUPAC Name: (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: CCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(C#N)c(F)c3)C2)CC1
• InChI: InChI=1S/C31H43F2NO2/c1-2-3-4-5-6-8-21-11-13-22(14-12-21)23-15-16-26-24(17-23)9-7-10-27(26)31(35)36-25-18-29(32)28(20-34)30(33)19-25/h18-19,21-24,26-27H,2-17H2,1H3
• InChIKey: QIMYFRQAZIKYOG-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	8.74
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 (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868541) is (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(C#N)c(F)c3)C2)CC1.

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

The InChIKey is QIMYFRQAZIKYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2NO2/c1-2-3-4-5-6-8-21-11-13-22(14-12-21)23-15-16-26-24(17-23)9-7-10-27(26)31(35)36-25-18-29(32)28(20-34)30(33)19-25/h18-19,21-24,26-27H,2-17H2,1H3.

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

(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 499.69 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).