(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate

C26H26FNO2 — CID 139869176

IUPAC(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3F)CCC2C1
InChIInChI=1S/C26H26FNO2/c1-2-17-3-6-20-14-21(8-7-19(20)13-17)24-12-9-22(15-25(24)27)26(29)30-23-10-4-18(16-28)5-11-23/h2,4-5,9-12,15,17,19-21H,1,3,6-8,13-14H2
InChIKeyCDWVVROREHQUEZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.40
Rot. Bonds4

About (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate

(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate (PubChem CID 139869176) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
PubChem CID139869176
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3F)CCC2C1
InChIInChI=1S/C26H26FNO2/c1-2-17-3-6-20-14-21(8-7-19(20)13-17)24-12-9-22(15-25(24)27)26(29)30-23-10-4-18(16-28)5-11-23/h2,4-5,9-12,15,17,19-21H,1,3,6-8,13-14H2
InChIKeyCDWVVROREHQUEZ-UHFFFAOYSA-N
XLogP6.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
The IUPAC name of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate (CID 139869176) is (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
The canonical SMILES for (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3F)CCC2C1.
What is the InChIKey of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
The InChIKey is CDWVVROREHQUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-2-17-3-6-20-14-21(8-7-19(20)13-17)24-12-9-22(15-25(24)27)26(29)30-23-10-4-18(16-28)5-11-23/h2,4-5,9-12,15,17,19-21H,1,3,6-8,13-14H2.
What are the key properties of (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate has a molecular weight of 403.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate is sourced from PubChem (CID 139869176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).