(4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C26H30ClFO2 — CID 22384926

About (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 22384926) has the molecular formula C26H30ClFO2 and a molecular weight of 428.98 g/mol. Its IUPAC name is (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 22384926
• Molecular Formula: C26H30ClFO2
• Molecular Weight: 428.98 g/mol
• Exact Mass: 428.19
• IUPAC Name: (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C26H30ClFO2/c1-2-3-17-4-5-19-15-20(7-6-18(19)14-17)24-13-8-21(16-25(24)28)26(29)30-23-11-9-22(27)10-12-23/h8-13,16-20H,2-7,14-15H2,1H3
• InChIKey: AXQHXIPAEPUXTE-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.98
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 22384926) is (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

What is the SMILES notation for (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The canonical SMILES for (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is CCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(Cl)cc4)cc3F)CCC2C1.

What is the InChIKey of (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The InChIKey is AXQHXIPAEPUXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFO2/c1-2-3-17-4-5-19-15-20(7-6-18(19)14-17)24-13-8-21(16-25(24)28)26(29)30-23-11-9-22(27)10-12-23/h8-13,16-20H,2-7,14-15H2,1H3.

What are the key properties of (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

(4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 428.98 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 22384926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).