(4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C29H31F2NO2 — CID 139869452

About (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

(4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139869452) has the molecular formula C29H31F2NO2 and a molecular weight of 463.57 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139869452
• Molecular Formula: C29H31F2NO2
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.23
• IUPAC Name: (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• SMILES: C/C=C/CCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CCC2C1
• InChI: InChI=1S/C29H31F2NO2/c1-2-3-4-5-19-6-7-21-15-22(9-8-20(21)14-19)26-13-11-23(16-28(26)31)29(33)34-25-12-10-24(18-32)27(30)17-25/h2-3,10-13,16-17,19-22H,4-9,14-15H2,1H3/b3-2+
• InChIKey: FMHMKABDQPVZLG-NSCUHMNNSA-N
• XLogP: 7.71
• 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	463.57
LogP ≤ 5	7.71
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-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The IUPAC name of (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139869452) is (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

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

The canonical SMILES for (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/CCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3F)CCC2C1.

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

The InChIKey is FMHMKABDQPVZLG-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H31F2NO2/c1-2-3-4-5-19-6-7-21-15-22(9-8-20(21)14-19)26-13-11-23(16-28(26)31)29(33)34-25-12-10-24(18-32)27(30)17-25/h2-3,10-13,16-17,19-22H,4-9,14-15H2,1H3/b3-2+.

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

(4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 463.57 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139869452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).