(4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C29H32F2O2 — CID 139869988

About (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139869988) has the molecular formula C29H32F2O2 and a molecular weight of 450.57 g/mol. Its IUPAC name is (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139869988
• Molecular Formula: C29H32F2O2
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.24
• IUPAC Name: (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CCCc1c(F)cc(OC(=O)c2ccc(C3CCC4CC(C=C)CCC4C3)cc2)cc1F
• InChI: InChI=1S/C29H32F2O2/c1-3-5-6-26-27(30)17-25(18-28(26)31)33-29(32)21-11-9-20(10-12-21)23-14-13-22-15-19(4-2)7-8-24(22)16-23/h3-4,9-12,17-19,22-24H,1-2,5-8,13-16H2
• InChIKey: WGTVWBDFTBIXDL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	7.79
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-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139869988) is (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

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

The canonical SMILES for (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CCCc1c(F)cc(OC(=O)c2ccc(C3CCC4CC(C=C)CCC4C3)cc2)cc1F.

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

The InChIKey is WGTVWBDFTBIXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O2/c1-3-5-6-26-27(30)17-25(18-28(26)31)33-29(32)21-11-9-20(10-12-21)23-14-13-22-15-19(4-2)7-8-24(22)16-23/h3-4,9-12,17-19,22-24H,1-2,5-8,13-16H2.

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

(4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 450.57 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139869988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).