(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate

C26H28F2O3 — CID 139867327

About (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate

(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate (PubChem CID 139867327) has the molecular formula C26H28F2O3 and a molecular weight of 426.50 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate.

Molecular Properties

• Compound Name: (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
• PubChem CID: 139867327
• Molecular Formula: C26H28F2O3
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20
• IUPAC Name: (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
• SMILES: C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C26H28F2O3/c1-3-16-4-5-18-13-19(7-6-17(18)12-16)20-8-10-22(23(27)14-20)26(29)31-21-9-11-25(30-2)24(28)15-21/h3,8-11,14-19H,1,4-7,12-13H2,2H3
• InChIKey: USYUSVJWRNIRNZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	6.68
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 (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

The IUPAC name of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate (CID 139867327) is (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate.

What is the SMILES notation for (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

The canonical SMILES for (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)c(F)c3)CCC2C1.

What is the InChIKey of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

The InChIKey is USYUSVJWRNIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O3/c1-3-16-4-5-18-13-19(7-6-17(18)12-16)20-8-10-22(23(27)14-20)26(29)31-21-9-11-25(30-2)24(28)15-21/h3,8-11,14-19H,1,4-7,12-13H2,2H3.

What are the key properties of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate?

(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate has a molecular weight of 426.50 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate is sourced from PubChem (CID 139867327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).