N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide

C41H61NO9 — CID 137399154

About N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide

N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide (PubChem CID 137399154) has the molecular formula C41H61NO9 and a molecular weight of 711.94 g/mol. Its IUPAC name is N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
• PubChem CID: 137399154
• Molecular Formula: C41H61NO9
• Molecular Weight: 711.94 g/mol
• Exact Mass: 711.43
• IUPAC Name: N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NCCOCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
• InChI: InChI=1S/C41H61NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(47)42-24-25-49-26-27-50-41-39(48)38-35(46)29-32(43)30-36(38)51-40(41)31-22-23-33(44)34(45)28-31/h22-23,28-30,43-46H,2-21,24-27H2,1H3,(H,42,47)
• InChIKey: DSJXSOQIWQIQTB-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.94
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide?

The IUPAC name of N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide (CID 137399154) is N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide.

What is the SMILES notation for N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide?

The canonical SMILES for N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCOCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.

What is the InChIKey of N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide?

The InChIKey is DSJXSOQIWQIQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(47)42-24-25-49-26-27-50-41-39(48)38-35(46)29-32(43)30-36(38)51-40(41)31-22-23-33(44)34(45)28-31/h22-23,28-30,43-46H,2-21,24-27H2,1H3,(H,42,47).

What are the key properties of N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide?

N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide has a molecular weight of 711.94 g/mol, XLogP of 9.62, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide is sourced from PubChem (CID 137399154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).