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

C26H31FO2 — CID 22385180

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

(4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 22385180) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 22385180
• Molecular Formula: C26H31FO2
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.23
• IUPAC Name: (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: CCc1ccc(OC(=O)c2ccc(C3CCC4CC(C)CCC4C3)c(F)c2)cc1
• InChI: InChI=1S/C26H31FO2/c1-3-18-5-11-23(12-6-18)29-26(28)22-10-13-24(25(27)16-22)21-9-8-19-14-17(2)4-7-20(19)15-21/h5-6,10-13,16-17,19-21H,3-4,7-9,14-15H2,1-2H3
• InChIKey: JUFNVMOCKGFKQV-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	6.93
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-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 22385180) is (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

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

The canonical SMILES for (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is CCc1ccc(OC(=O)c2ccc(C3CCC4CC(C)CCC4C3)c(F)c2)cc1.

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

The InChIKey is JUFNVMOCKGFKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2/c1-3-18-5-11-23(12-6-18)29-26(28)22-10-13-24(25(27)16-22)21-9-8-19-14-17(2)4-7-20(19)15-21/h5-6,10-13,16-17,19-21H,3-4,7-9,14-15H2,1-2H3.

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

(4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 394.53 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 22385180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).