5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane

C30H34F4O3 — CID 139875043

About 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane

5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane (PubChem CID 139875043) has the molecular formula C30H34F4O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
• PubChem CID: 139875043
• Molecular Formula: C30H34F4O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
• SMILES: CCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)OC1
• InChI: InChI=1S/C30H34F4O3/c1-2-3-4-23-18-35-28(36-19-23)16-9-22-8-15-27-25(17-22)12-11-24(29(27)31)10-5-21-6-13-26(14-7-21)37-20-30(32,33)34/h6-8,11-15,17,23,28H,2-5,9-10,16,18-20H2,1H3
• InChIKey: KBPMHIKFZOJCIF-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

The IUPAC name of 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane (CID 139875043) is 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane.

What is the SMILES notation for 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

The canonical SMILES for 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane is CCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)OC1.

What is the InChIKey of 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

The InChIKey is KBPMHIKFZOJCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O3/c1-2-3-4-23-18-35-28(36-19-23)16-9-22-8-15-27-25(17-22)12-11-24(29(27)31)10-5-21-6-13-26(14-7-21)37-20-30(32,33)34/h6-8,11-15,17,23,28H,2-5,9-10,16,18-20H2,1H3.

What are the key properties of 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane has a molecular weight of 518.59 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139875043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).