4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C40H56N2O11 — CID 167588759

About 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 167588759) has the molecular formula C40H56N2O11 and a molecular weight of 740.89 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

• Compound Name: 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 167588759
• Molecular Formula: C40H56N2O11
• Molecular Weight: 740.89 g/mol
• Exact Mass: 740.39
• IUPAC Name: 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• SMILES: C#CCOCCOCCCC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)CC(=O)c1ccc(O)cc1
• InChI: InChI=1S/C40H56N2O11/c1-4-21-48-27-30-51-24-7-8-35(43)13-16-40(33-37(45)34-9-11-36(44)12-10-34,17-14-38(46)41-19-25-52-31-28-49-22-5-2)18-15-39(47)42-20-26-53-32-29-50-23-6-3/h1-3,9-12,44H,7-8,13-33H2,(H,41,46)(H,42,47)
• InChIKey: DGGNRECLHPYBPV-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 167.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.89
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The IUPAC name of 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 167588759) is 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The canonical SMILES for 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCCC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)CC(=O)c1ccc(O)cc1.

What is the InChIKey of 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is DGGNRECLHPYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O11/c1-4-21-48-27-30-51-24-7-8-35(43)13-16-40(33-37(45)34-9-11-36(44)12-10-34,17-14-38(46)41-19-25-52-31-28-49-22-5-2)18-15-39(47)42-20-26-53-32-29-50-23-6-3/h1-3,9-12,44H,7-8,13-33H2,(H,41,46)(H,42,47).

What are the key properties of 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 740.89 g/mol, XLogP of 2.87, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 167588759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).