2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene

C30H36ClFO — CID 139871477

About 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene

2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene (PubChem CID 139871477) has the molecular formula C30H36ClFO and a molecular weight of 467.07 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
• PubChem CID: 139871477
• Molecular Formula: C30H36ClFO
• Molecular Weight: 467.07 g/mol
• Exact Mass: 466.24
• IUPAC Name: 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
• SMILES: COCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)CC1
• InChI: InChI=1S/C30H36ClFO/c1-33-20-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(21-25)16-15-26(30(29)32)14-10-24-11-17-28(31)18-12-24/h11-13,15-19,21-23H,2-10,14,20H2,1H3
• InChIKey: KGLONWBGRVYNNL-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.07
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene (CID 139871477) is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene.

What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene is COCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)CC1.

What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

The InChIKey is KGLONWBGRVYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFO/c1-33-20-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(21-25)16-15-26(30(29)32)14-10-24-11-17-28(31)18-12-24/h11-13,15-19,21-23H,2-10,14,20H2,1H3.

What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?

2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene has a molecular weight of 467.07 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139871477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).