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

C31H28F6O2 — CID 139870781

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

2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene (PubChem CID 139870781) has the molecular formula C31H28F6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene
• PubChem CID: 139870781
• Molecular Formula: C31H28F6O2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene
• SMILES: COCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C31H28F6O2/c1-38-14-2-3-19-4-8-22(26(32)16-19)9-5-20-7-13-25-24(15-20)12-11-23(29(25)35)10-6-21-17-27(33)30(28(34)18-21)39-31(36)37/h4,7-8,11-13,15-18,31H,2-3,5-6,9-10,14H2,1H3
• InChIKey: VHZAQQPEDCEKIP-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene (CID 139870781) is 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene is COCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is VHZAQQPEDCEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6O2/c1-38-14-2-3-19-4-8-22(26(32)16-19)9-5-20-7-13-25-24(15-20)12-11-23(29(25)35)10-6-21-17-27(33)30(28(34)18-21)39-31(36)37/h4,7-8,11-13,15-18,31H,2-3,5-6,9-10,14H2,1H3.

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

2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene has a molecular weight of 546.55 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139870781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).