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

C30H39FO2 — CID 22384224

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

(4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 22384224) has the molecular formula C30H39FO2 and a molecular weight of 450.64 g/mol. Its IUPAC name is (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 22384224
• Molecular Formula: C30H39FO2
• Molecular Weight: 450.64 g/mol
• Exact Mass: 450.29
• IUPAC Name: (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: CCCCCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C30H39FO2/c1-3-4-5-6-7-22-10-11-24-19-25(13-12-23(24)18-22)28-17-14-26(20-29(28)31)30(32)33-27-15-8-21(2)9-16-27/h8-9,14-17,20,22-25H,3-7,10-13,18-19H2,1-2H3
• InChIKey: ITGLPYANOFAOFY-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.64
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 22384224) is (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

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

The canonical SMILES for (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is CCCCCCC1CCC2CC(c3ccc(C(=O)Oc4ccc(C)cc4)cc3F)CCC2C1.

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

The InChIKey is ITGLPYANOFAOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FO2/c1-3-4-5-6-7-22-10-11-24-19-25(13-12-23(24)18-22)28-17-14-26(20-29(28)31)30(32)33-27-15-8-21(2)9-16-27/h8-9,14-17,20,22-25H,3-7,10-13,18-19H2,1-2H3.

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

(4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 450.64 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 22384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).