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

C36H46N2O4 — CID 58219017

IUPACN-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C36H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34(40)37-28-29-38-35(41)32-30-33(39)36(2,42-32)31-25-22-21-23-26-31/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,30H,3,6,9,12,15,18,24,27-29H2,1-2H3,(H,37,40)(H,38,41)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeySWVCQRYWSNOALQ-JDPCYWKWSA-N
MW570.77 g/mol
LogP7.10
Rot. Bonds19

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

N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 58219017) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID58219017
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC NameN-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C36H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34(40)37-28-29-38-35(41)32-30-33(39)36(2,42-32)31-25-22-21-23-26-31/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,30H,3,6,9,12,15,18,24,27-29H2,1-2H3,(H,37,40)(H,38,41)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeySWVCQRYWSNOALQ-JDPCYWKWSA-N
XLogP7.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.10
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-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 58219017) is N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is SWVCQRYWSNOALQ-JDPCYWKWSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34(40)37-28-29-38-35(41)32-30-33(39)36(2,42-32)31-25-22-21-23-26-31/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,30H,3,6,9,12,15,18,24,27-29H2,1-2H3,(H,37,40)(H,38,41)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 570.77 g/mol, XLogP of 7.10, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 58219017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).