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

C29H34F4O3 — CID 58535735

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

2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane (PubChem CID 58535735) has the molecular formula C29H34F4O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane.

Molecular Properties

• Compound Name: 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane
• PubChem CID: 58535735
• Molecular Formula: C29H34F4O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane
• SMILES: C/C=C/C1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)CO1
• InChI: InChI=1S/C29H34F4O3/c1-3-5-21-11-7-19(16-35-21)20-8-12-22(36-17-20)10-6-18-9-13-23(27(31)26(18)30)24-14-15-25(34-4-2)29(33)28(24)32/h3,5,9,13-15,19-22H,4,6-8,10-12,16-17H2,1-2H3/b5-3+
• InChIKey: BPYUMXHQJSBIHA-HWKANZROSA-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 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane?

The IUPAC name of 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane (CID 58535735) is 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane.

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

The canonical SMILES for 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane is C/C=C/C1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)CO1.

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

The InChIKey is BPYUMXHQJSBIHA-HWKANZROSA-N. The full InChI is InChI=1S/C29H34F4O3/c1-3-5-21-11-7-19(16-35-21)20-8-12-22(36-17-20)10-6-18-9-13-23(27(31)26(18)30)24-14-15-25(34-4-2)29(33)28(24)32/h3,5,9,13-15,19-22H,4,6-8,10-12,16-17H2,1-2H3/b5-3+.

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

2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-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 2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane is sourced from PubChem (CID 58535735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).