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

C28H31F3O2 — CID 139867469

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

(3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139867469) has the molecular formula C28H31F3O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: (3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139867469
• Molecular Formula: C28H31F3O2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.23
• IUPAC Name: (3,4,5-trifluorophenyl) 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)Oc4cc(F)c(F)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C28H31F3O2/c1-2-3-4-5-18-6-7-23-15-22(13-12-21(23)14-18)19-8-10-20(11-9-19)28(32)33-24-16-25(29)27(31)26(30)17-24/h2-3,8-11,16-18,21-23H,4-7,12-15H2,1H3/b3-2+
• InChIKey: ISDJSRSPPRTGBB-NSCUHMNNSA-N
• XLogP: 7.98
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The IUPAC name of (3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139867469) is (3,4,5-trifluorophenyl) 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 (3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The canonical SMILES for (3,4,5-trifluorophenyl) 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)Oc4cc(F)c(F)c(F)c4)cc3)CCC2C1.

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

The InChIKey is ISDJSRSPPRTGBB-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H31F3O2/c1-2-3-4-5-18-6-7-23-15-22(13-12-21(23)14-18)19-8-10-20(11-9-19)28(32)33-24-16-25(29)27(31)26(30)17-24/h2-3,8-11,16-18,21-23H,4-7,12-15H2,1H3/b3-2+.

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

(3,4,5-trifluorophenyl) 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 456.55 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trifluorophenyl) 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 139867469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).