6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C31H23F7O — CID 145389485

About 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 145389485) has the molecular formula C31H23F7O and a molecular weight of 544.51 g/mol. Its IUPAC name is 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 145389485
• Molecular Formula: C31H23F7O
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.16
• IUPAC Name: 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: CCCCOc1ccc(-c2cc(F)c(CCc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)cc1
• InChI: InChI=1S/C31H23F7O/c1-2-3-14-39-23-8-6-20(7-9-23)21-16-27(32)25(28(33)17-21)11-5-19-4-10-24-22(15-19)18-29(34)26(30(24)35)12-13-31(36,37)38/h4,6-10,15-18H,2-3,5,11,14H2,1H3
• InChIKey: OAGIFAOQSMXCLY-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	8.94
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 145389485) is 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CCCCOc1ccc(-c2cc(F)c(CCc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)cc1.

What is the InChIKey of 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is OAGIFAOQSMXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F7O/c1-2-3-14-39-23-8-6-20(7-9-23)21-16-27(32)25(28(33)17-21)11-5-19-4-10-24-22(15-19)18-29(34)26(30(24)35)12-13-31(36,37)38/h4,6-10,15-18H,2-3,5,11,14H2,1H3.

What are the key properties of 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 544.51 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 145389485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).