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

C36H46N2O4 — CID 67085588

IUPACN-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=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)
InChIKeySWVCQRYWSNOALQ-UHFFFAOYSA-N
MW570.77 g/mol
LogP7.10
Rot. Bonds19

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

N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67085588) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67085588
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC NameN-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=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)
InChIKeySWVCQRYWSNOALQ-UHFFFAOYSA-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-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 19153
CID 19153
CID 47075
CID 47075
CID 29247
CID 29247
CID 85717359
CID 85717359
CID 29248
CID 29248
CID 3047311
CID 3047311
CID 122158208
CID 122158208
CID 125532140
CID 125532140
CID 125532141
CID 125532141
CID 146141914
CID 146141914
CID 46083955
CID 46083955
CID 1748378
CID 1748378

Frequently Asked Questions

What is the IUPAC name of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67085588) is N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is SWVCQRYWSNOALQ-UHFFFAOYSA-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).
What are the key properties of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)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-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67085588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).