(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C26H37FO2 — CID 139868816

About (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139868816) has the molecular formula C26H37FO2 and a molecular weight of 400.58 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139868816
• Molecular Formula: C26H37FO2
• Molecular Weight: 400.58 g/mol
• Exact Mass: 400.28
• IUPAC Name: (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C26H37FO2/c1-3-18-5-6-23-15-22(12-11-21(23)14-18)19-7-9-20(10-8-19)26(28)29-24-13-4-17(2)25(27)16-24/h4,13,16,18-23H,3,5-12,14-15H2,1-2H3
• InChIKey: QEQBKMRJZXWTDH-UHFFFAOYSA-N
• XLogP: 7.09
• 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	400.58
LogP ≤ 5	7.09
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 (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139868816) is (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

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

The canonical SMILES for (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(C)c(F)c4)CC3)CCC2C1.

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

The InChIKey is QEQBKMRJZXWTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO2/c1-3-18-5-6-23-15-22(12-11-21(23)14-18)19-7-9-20(10-8-19)26(28)29-24-13-4-17(2)25(27)16-24/h4,13,16,18-23H,3,5-12,14-15H2,1-2H3.

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

(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 400.58 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139868816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).