2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane

C30H29F5O2 — CID 76815966

About 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane (PubChem CID 76815966) has the molecular formula C30H29F5O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane.

Molecular Properties

• Compound Name: 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane
• PubChem CID: 76815966
• Molecular Formula: C30H29F5O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane
• SMILES: CC=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2F)OC1
• InChI: InChI=1S/C30H29F5O2/c1-3-5-18-6-10-21(37-17-18)11-9-19-7-8-20(16-25(19)31)22-12-13-23(28(33)27(22)32)24-14-15-26(36-4-2)30(35)29(24)34/h3,5,7-8,12-16,18,21H,4,6,9-11,17H2,1-2H3
• InChIKey: VOUCMJGODMTTMB-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane?

The IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane (CID 76815966) is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane.

What is the SMILES notation for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane?

The canonical SMILES for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane is CC=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2F)OC1.

What is the InChIKey of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane?

The InChIKey is VOUCMJGODMTTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5O2/c1-3-5-18-6-10-21(37-17-18)11-9-19-7-8-20(16-25(19)31)22-12-13-23(28(33)27(22)32)24-14-15-26(36-4-2)30(35)29(24)34/h3,5,7-8,12-16,18,21H,4,6,9-11,17H2,1-2H3.

What are the key properties of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane?

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane has a molecular weight of 516.55 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane is sourced from PubChem (CID 76815966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).