ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate

C38H34O4 — CID 10280973

About ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate (PubChem CID 10280973) has the molecular formula C38H34O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 10280973
• Molecular Formula: C38H34O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.25
• IUPAC Name: ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(=O)C(Cc1ccc(OC/C=C/c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)OCC
• InChI: InChI=1S/C38H34O4/c1-3-40-37(38(39)41-4-2)29-32-21-23-36(24-22-32)42-25-11-16-33-26-34(19-17-30-12-7-5-8-13-30)28-35(27-33)20-18-31-14-9-6-10-15-31/h5-16,21-24,26-28,37H,3-4,25,29H2,1-2H3/b16-11+
• InChIKey: FHTFNLWNIDJOCI-LFIBNONCSA-N
• XLogP: 7.09
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate (CID 10280973) is ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate.

What is the SMILES notation for ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate?

The canonical SMILES for ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OC/C=C/c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)OCC.

What is the InChIKey of ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate?

The InChIKey is FHTFNLWNIDJOCI-LFIBNONCSA-N. The full InChI is InChI=1S/C38H34O4/c1-3-40-37(38(39)41-4-2)29-32-21-23-36(24-22-32)42-25-11-16-33-26-34(19-17-30-12-7-5-8-13-30)28-35(27-33)20-18-31-14-9-6-10-15-31/h5-16,21-24,26-28,37H,3-4,25,29H2,1-2H3/b16-11+.

What are the key properties of ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate?

ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 554.69 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 10280973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).