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

C28H29F2NO2 — CID 139870469

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

(4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139870469) has the molecular formula C28H29F2NO2 and a molecular weight of 449.54 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139870469
• Molecular Formula: C28H29F2NO2
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.22
• IUPAC Name: (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CCCC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C28H29F2NO2/c1-2-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)28(32)33-24-15-26(29)25(17-31)27(30)16-24/h2,7-10,15-16,18,21-23H,1,3-6,11-14H2
• InChIKey: ICBQSGYLPPLWEZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	7.32
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 (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139870469) is (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

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

The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CCCC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)cc3)CCC2C1.

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

The InChIKey is ICBQSGYLPPLWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO2/c1-2-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)28(32)33-24-15-26(29)25(17-31)27(30)16-24/h2,7-10,15-16,18,21-23H,1,3-6,11-14H2.

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

(4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 449.54 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139870469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).