(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate

C28H32F2O2 — CID 139869885

About (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate

(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (PubChem CID 139869885) has the molecular formula C28H32F2O2 and a molecular weight of 438.56 g/mol. Its IUPAC name is (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
• PubChem CID: 139869885
• Molecular Formula: C28H32F2O2
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.24
• IUPAC Name: (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
• SMILES: C=CCCC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(C)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C28H32F2O2/c1-3-4-5-19-8-9-21-15-22(11-10-20(21)14-19)27-25(29)16-23(17-26(27)30)28(31)32-24-12-6-18(2)7-13-24/h3,6-7,12-13,16-17,19-22H,1,4-5,8-11,14-15H2,2H3
• InChIKey: VJGJZJJMNQPMBG-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?

The IUPAC name of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (CID 139869885) is (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.

What is the SMILES notation for (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?

The canonical SMILES for (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is C=CCCC1CCC2CC(c3c(F)cc(C(=O)Oc4ccc(C)cc4)cc3F)CCC2C1.

What is the InChIKey of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?

The InChIKey is VJGJZJJMNQPMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2O2/c1-3-4-5-19-8-9-21-15-22(11-10-20(21)14-19)27-25(29)16-23(17-26(27)30)28(31)32-24-12-6-18(2)7-13-24/h3,6-7,12-13,16-17,19-22H,1,4-5,8-11,14-15H2,2H3.

What are the key properties of (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?

(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate has a molecular weight of 438.56 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is sourced from PubChem (CID 139869885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).