(4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

C29H37F2NO2 — CID 139869151

About (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

(4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139869151) has the molecular formula C29H37F2NO2 and a molecular weight of 469.62 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 139869151
• Molecular Formula: C29H37F2NO2
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.28
• IUPAC Name: (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: C/C=C/CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C#N)c(F)c4F)CC3)CCC2C1
• InChI: InChI=1S/C29H37F2NO2/c1-2-3-4-5-19-6-7-24-17-23(13-12-22(24)16-19)20-8-10-21(11-9-20)29(33)34-26-15-14-25(18-32)27(30)28(26)31/h2-3,14-15,19-24H,4-13,16-17H2,1H3/b3-2+
• InChIKey: XGXOGDAICWNGHD-NSCUHMNNSA-N
• XLogP: 7.74
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	7.74
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-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139869151) is (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C/C=C/CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C#N)c(F)c4F)CC3)CCC2C1.

What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The InChIKey is XGXOGDAICWNGHD-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H37F2NO2/c1-2-3-4-5-19-6-7-24-17-23(13-12-22(24)16-19)20-8-10-21(11-9-20)29(33)34-26-15-14-25(18-32)27(30)28(26)31/h2-3,14-15,19-24H,4-13,16-17H2,1H3/b3-2+.

What are the key properties of (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

(4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139869151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).