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

C29H33F3O3 — CID 139870221

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

[4-(difluoromethoxy)phenyl] 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139870221) has the molecular formula C29H33F3O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 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-(difluoromethoxy)phenyl] 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139870221
• Molecular Formula: C29H33F3O3
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.24
• IUPAC Name: [4-(difluoromethoxy)phenyl] 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(OC(F)F)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C29H33F3O3/c1-2-3-4-5-19-6-7-21-17-22(9-8-20(21)16-19)26-15-10-23(18-27(26)30)28(33)34-24-11-13-25(14-12-24)35-29(31)32/h2-3,10-15,18-22,29H,4-9,16-17H2,1H3/b3-2+
• InChIKey: WPUXFNNXYIDPFP-NSCUHMNNSA-N
• XLogP: 8.30
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	8.30
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-(difluoromethoxy)phenyl] 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-(difluoromethoxy)phenyl] 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139870221) is [4-(difluoromethoxy)phenyl] 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-(difluoromethoxy)phenyl] 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-(difluoromethoxy)phenyl] 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(OC(F)F)cc4)cc3F)CCC2C1.

What is the InChIKey of [4-(difluoromethoxy)phenyl] 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 WPUXFNNXYIDPFP-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H33F3O3/c1-2-3-4-5-19-6-7-21-17-22(9-8-20(21)16-19)26-15-10-23(18-27(26)30)28(33)34-24-11-13-25(14-12-24)35-29(31)32/h2-3,10-15,18-22,29H,4-9,16-17H2,1H3/b3-2+.

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

[4-(difluoromethoxy)phenyl] 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 486.57 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)phenyl] 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 139870221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).