(4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C29H42ClFO2 — CID 139866699

About (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139866699) has the molecular formula C29H42ClFO2 and a molecular weight of 477.10 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139866699
• Molecular Formula: C29H42ClFO2
• Molecular Weight: 477.10 g/mol
• Exact Mass: 476.29
• IUPAC Name: (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: CCCCCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(Cl)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C29H42ClFO2/c1-2-3-4-5-6-20-7-8-25-18-24(14-13-23(25)17-20)21-9-11-22(12-10-21)29(32)33-26-15-16-27(30)28(31)19-26/h15-16,19-25H,2-14,17-18H2,1H3
• InChIKey: NZUTYAMCZFAHEQ-UHFFFAOYSA-N
• XLogP: 8.99
• 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	477.10
LogP ≤ 5	8.99
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-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139866699) is (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

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

The canonical SMILES for (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCCCCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(Cl)c(F)c4)CC3)CCC2C1.

What is the InChIKey of (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The InChIKey is NZUTYAMCZFAHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClFO2/c1-2-3-4-5-6-20-7-8-25-18-24(14-13-23(25)17-20)21-9-11-22(12-10-21)29(32)33-26-15-16-27(30)28(31)19-26/h15-16,19-25H,2-14,17-18H2,1H3.

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

(4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 477.10 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139866699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).