5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane

C29H34F4O3 — CID 76816007

About 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane

5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane (PubChem CID 76816007) has the molecular formula C29H34F4O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane.

Molecular Properties

• Compound Name: 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane
• PubChem CID: 76816007
• Molecular Formula: C29H34F4O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane
• SMILES: CC=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1
• InChI: InChI=1S/C29H34F4O3/c1-3-5-21-11-9-20(17-35-21)24-14-7-18(16-36-24)6-8-19-10-12-22(27(31)26(19)30)23-13-15-25(34-4-2)29(33)28(23)32/h3,5,10,12-13,15,18,20-21,24H,4,6-9,11,14,16-17H2,1-2H3
• InChIKey: RDYGYKNYERGIOE-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane?

The IUPAC name of 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane (CID 76816007) is 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane.

What is the SMILES notation for 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane?

The canonical SMILES for 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane is CC=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CO1.

What is the InChIKey of 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane?

The InChIKey is RDYGYKNYERGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4O3/c1-3-5-21-11-9-20(17-35-21)24-14-7-18(16-36-24)6-8-19-10-12-22(27(31)26(19)30)23-13-15-25(34-4-2)29(33)28(23)32/h3,5,10,12-13,15,18,20-21,24H,4,6-9,11,14,16-17H2,1-2H3.

What are the key properties of 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane?

5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane has a molecular weight of 506.58 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane is sourced from PubChem (CID 76816007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).