(4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate

C30H35FO3 — CID 139868909

About (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate

(4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate (PubChem CID 139868909) has the molecular formula C30H35FO3 and a molecular weight of 462.61 g/mol. Its IUPAC name is (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate.

Molecular Properties

• Compound Name: (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
• PubChem CID: 139868909
• Molecular Formula: C30H35FO3
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.26
• IUPAC Name: (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
• SMILES: C=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(OCC=C)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C30H35FO3/c1-3-5-6-21-7-8-23-19-24(10-9-22(23)18-21)28-16-11-25(20-29(28)31)30(32)34-27-14-12-26(13-15-27)33-17-4-2/h3-4,11-16,20-24H,1-2,5-10,17-19H2
• InChIKey: LLSNNBHKTNVOGI-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	7.88
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-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?

The IUPAC name of (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate (CID 139868909) is (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate.

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

The canonical SMILES for (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate is C=CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(OCC=C)cc4)cc3F)CCC2C1.

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

The InChIKey is LLSNNBHKTNVOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FO3/c1-3-5-6-21-7-8-23-19-24(10-9-22(23)18-21)28-16-11-25(20-29(28)31)30(32)34-27-14-12-26(13-15-27)33-17-4-2/h3-4,11-16,20-24H,1-2,5-10,17-19H2.

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

(4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate has a molecular weight of 462.61 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate is sourced from PubChem (CID 139868909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).