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

C38H50N2O4 — CID 67092615

IUPACN-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-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)NCCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-36(42)39-30-25-26-31-40-37(43)34-32-35(41)38(2,44-34)33-27-22-21-23-28-33/h4-5,7-8,10-11,13-14,16-17,19-23,27-28,32H,3,6,9,12,15,18,24-26,29-31H2,1-2H3,(H,39,42)(H,40,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyOYUCLUJKCQEZGW-JDPCYWKWSA-N
MW598.83 g/mol
LogP7.88
Rot. Bonds21

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

N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092615) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092615
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC NameN-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-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)NCCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-36(42)39-30-25-26-31-40-37(43)34-32-35(41)38(2,44-34)33-27-22-21-23-28-33/h4-5,7-8,10-11,13-14,16-17,19-23,27-28,32H,3,6,9,12,15,18,24-26,29-31H2,1-2H3,(H,39,42)(H,40,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyOYUCLUJKCQEZGW-JDPCYWKWSA-N
XLogP7.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092615) is N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-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)NCCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is OYUCLUJKCQEZGW-JDPCYWKWSA-N. The full InChI is InChI=1S/C38H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-36(42)39-30-25-26-31-40-37(43)34-32-35(41)38(2,44-34)33-27-22-21-23-28-33/h4-5,7-8,10-11,13-14,16-17,19-23,27-28,32H,3,6,9,12,15,18,24-26,29-31H2,1-2H3,(H,39,42)(H,40,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 598.83 g/mol, XLogP of 7.88, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).