ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate

C36H34O6 — CID 58864656

About ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate

ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate (PubChem CID 58864656) has the molecular formula C36H34O6 and a molecular weight of 562.66 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate
• PubChem CID: 58864656
• Molecular Formula: C36H34O6
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.24
• IUPAC Name: ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1cccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3cccc(CC(=O)OCC)c3)cc2)c1
• InChI: InChI=1S/C36H34O6/c1-3-39-35(37)27-31-15-11-17-33(25-31)41-23-9-5-7-13-29-19-21-30(22-20-29)14-8-6-10-24-42-34-18-12-16-32(26-34)28-36(38)40-4-2/h5-6,9-12,15-22,25-26H,3-4,23-24,27-28H2,1-2H3/b9-5+,10-6+
• InChIKey: LMBCWHWDEHGPPP-NXZHAISVSA-N
• XLogP: 5.87
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate (CID 58864656) is ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate is CCOC(=O)Cc1cccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3cccc(CC(=O)OCC)c3)cc2)c1.

What is the InChIKey of ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate?

The InChIKey is LMBCWHWDEHGPPP-NXZHAISVSA-N. The full InChI is InChI=1S/C36H34O6/c1-3-39-35(37)27-31-15-11-17-33(25-31)41-23-9-5-7-13-29-19-21-30(22-20-29)14-8-6-10-24-42-34-18-12-16-32(26-34)28-36(38)40-4-2/h5-6,9-12,15-22,25-26H,3-4,23-24,27-28H2,1-2H3/b9-5+,10-6+.

What are the key properties of ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate?

ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate has a molecular weight of 562.66 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(E)-5-[4-[(E)-5-[3-(2-ethoxy-2-oxoethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]acetate is sourced from PubChem (CID 58864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).