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

C26H28F2O3 — CID 139866778

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

(3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139866778) has the molecular formula C26H28F2O3 and a molecular weight of 426.50 g/mol. Its IUPAC name is (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139866778
• Molecular Formula: C26H28F2O3
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20
• IUPAC Name: (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(OC)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C26H28F2O3/c1-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)26(29)31-22-14-23(27)25(30-2)24(28)15-22/h3,6-9,14-16,19-21H,1,4-5,10-13H2,2H3
• InChIKey: XSIFKCLWOPPFOV-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 (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139866778) is (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

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

The canonical SMILES for (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(OC)c(F)c4)cc3)CCC2C1.

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

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

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

(3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate 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 (3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).