2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene

C28H25ClF2O — CID 139871282

About 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene (PubChem CID 139871282) has the molecular formula C28H25ClF2O and a molecular weight of 450.96 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene
• PubChem CID: 139871282
• Molecular Formula: C28H25ClF2O
• Molecular Weight: 450.96 g/mol
• Exact Mass: 450.16
• IUPAC Name: 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene
• SMILES: COCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C28H25ClF2O/c1-32-16-2-3-19-4-8-21(9-5-19)23-13-14-25-24(18-23)12-11-22(28(25)31)10-6-20-7-15-26(29)27(30)17-20/h4-5,7-9,11-15,17-18H,2-3,6,10,16H2,1H3
• InChIKey: KXWTWMDWUCODMY-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.96
LogP ≤ 5	7.80
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-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene?

The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene (CID 139871282) is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene.

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

The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene is COCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1.

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

The InChIKey is KXWTWMDWUCODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2O/c1-32-16-2-3-19-4-8-21(9-5-19)23-13-14-25-24(18-23)12-11-22(28(25)31)10-6-20-7-15-26(29)27(30)17-20/h4-5,7-9,11-15,17-18H,2-3,6,10,16H2,1H3.

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

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene has a molecular weight of 450.96 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)phenyl]naphthalene is sourced from PubChem (CID 139871282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).