N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C40H54N2O6 — CID 67092912

IUPACN-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C40H54N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-38(44)41-28-30-46-32-33-47-31-29-42-39(45)36-34-37(43)40(2,48-36)35-25-22-21-23-26-35/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,34H,3,6,9,12,15,18,24,27-33H2,1-2H3,(H,41,44)(H,42,45)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyVIVLDKCIDCVBQY-JDPCYWKWSA-N
MW658.88 g/mol
LogP7.13
Rot. Bonds25

About N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092912) has the molecular formula C40H54N2O6 and a molecular weight of 658.88 g/mol. Its IUPAC name is N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092912
Molecular FormulaC40H54N2O6
Molecular Weight658.88 g/mol
Exact Mass658.40
IUPAC NameN-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C40H54N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-38(44)41-28-30-46-32-33-47-31-29-42-39(45)36-34-37(43)40(2,48-36)35-25-22-21-23-26-35/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,34H,3,6,9,12,15,18,24,27-33H2,1-2H3,(H,41,44)(H,42,45)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyVIVLDKCIDCVBQY-JDPCYWKWSA-N
XLogP7.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092912) is N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is VIVLDKCIDCVBQY-JDPCYWKWSA-N. The full InChI is InChI=1S/C40H54N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-38(44)41-28-30-46-32-33-47-31-29-42-39(45)36-34-37(43)40(2,48-36)35-25-22-21-23-26-35/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,34H,3,6,9,12,15,18,24,27-33H2,1-2H3,(H,41,44)(H,42,45)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 658.88 g/mol, XLogP of 7.13, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).