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

C29H32F2O2 — CID 139869147

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

(4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (PubChem CID 139869147) has the molecular formula C29H32F2O2 and a molecular weight of 450.57 g/mol. Its IUPAC name is (4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: (4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
• PubChem CID: 139869147
• Molecular Formula: C29H32F2O2
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.24
• IUPAC Name: (4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
• SMILES: C=CCCc1ccc(OC(=O)c2cc(F)c(C3CCC4CC(C=C)CCC4C3)c(F)c2)cc1
• InChI: InChI=1S/C29H32F2O2/c1-3-5-6-20-8-13-25(14-9-20)33-29(32)24-17-26(30)28(27(31)18-24)23-12-11-21-15-19(4-2)7-10-22(21)16-23/h3-4,8-9,13-14,17-19,21-23H,1-2,5-7,10-12,15-16H2
• InChIKey: YIGYDRKSCDCYJK-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-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?

The IUPAC name of (4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (CID 139869147) is (4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.

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

The canonical SMILES for (4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is C=CCCc1ccc(OC(=O)c2cc(F)c(C3CCC4CC(C=C)CCC4C3)c(F)c2)cc1.

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

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

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

(4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate 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-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is sourced from PubChem (CID 139869147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).