2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene

C28H30ClF3O — CID 139870674

About 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene (PubChem CID 139870674) has the molecular formula C28H30ClF3O and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene
• PubChem CID: 139870674
• Molecular Formula: C28H30ClF3O
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.19
• IUPAC Name: 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene
• SMILES: COCCCC1CCC(c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C28H30ClF3O/c1-33-14-2-3-18-4-7-20(8-5-18)22-12-13-24-23(17-22)11-10-21(28(24)32)9-6-19-15-25(30)27(29)26(31)16-19/h10-13,15-18,20H,2-9,14H2,1H3
• InChIKey: BXGDCARNVRIYQD-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene?

The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene (CID 139870674) is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene.

What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene?

The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene is COCCCC1CCC(c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene?

The InChIKey is BXGDCARNVRIYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3O/c1-33-14-2-3-18-4-7-20(8-5-18)22-12-13-24-23(17-22)11-10-21(28(24)32)9-6-19-15-25(30)27(29)26(31)16-19/h10-13,15-18,20H,2-9,14H2,1H3.

What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene?

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene has a molecular weight of 474.99 g/mol, XLogP of 8.40, 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-3,5-difluorophenyl)ethyl]-1-fluoro-6-[4-(3-methoxypropyl)cyclohexyl]naphthalene is sourced from PubChem (CID 139870674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).