2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane

C29H36F4O3 — CID 58535519

About 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane

2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane (PubChem CID 58535519) has the molecular formula C29H36F4O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane.

Molecular Properties

• Compound Name: 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
• PubChem CID: 58535519
• Molecular Formula: C29H36F4O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
• SMILES: CCCC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)OC1
• InChI: InChI=1S/C29H36F4O3/c1-3-5-18-6-14-24(36-16-18)20-8-11-21(35-17-20)10-7-19-9-12-22(27(31)26(19)30)23-13-15-25(34-4-2)29(33)28(23)32/h9,12-13,15,18,20-21,24H,3-8,10-11,14,16-17H2,1-2H3
• InChIKey: XXQFPHHXTUYUTI-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane?

The IUPAC name of 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane (CID 58535519) is 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane.

What is the SMILES notation for 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane?

The canonical SMILES for 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane is CCCC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)OC1.

What is the InChIKey of 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane?

The InChIKey is XXQFPHHXTUYUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O3/c1-3-5-18-6-14-24(36-16-18)20-8-11-21(35-17-20)10-7-19-9-12-22(27(31)26(19)30)23-13-15-25(34-4-2)29(33)28(23)32/h9,12-13,15,18,20-21,24H,3-8,10-11,14,16-17H2,1-2H3.

What are the key properties of 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane?

2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane has a molecular weight of 508.60 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane is sourced from PubChem (CID 58535519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).