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

C38H50N2O4 — CID 67092618

IUPACN-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=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)
InChIKeyOYUCLUJKCQEZGW-UHFFFAOYSA-N
MW598.83 g/mol
LogP7.88
Rot. Bonds21

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

N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092618) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092618
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC NameN-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=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)
InChIKeyOYUCLUJKCQEZGW-UHFFFAOYSA-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-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide with MolForge

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Related Compounds

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CID 5058973
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CID 476912
2-Pentenoic acid, (E,4S)-4-[((R)-alpha-methoxy-alpha-trifluoromethyl-alpha-phenylacetyl)amino]-, ethyl ester
CID 5375149
Ethyl (2E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]-2-pentenoate
CID 13598110
2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 122158208
(2S)-2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 125532140
(2R)-2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 125532141
2-(2-fluorophenyl)-2-methoxy-N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 126827499
methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate
CID 146141914
N-octyl-1-oxoisochromene-3-carboxamide
CID 1748378
N-nonyl-1-oxoisochromene-3-carboxamide
CID 3626475
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-oxo-1H-isochromene-3-carboxamide
CID 23903807

Frequently Asked Questions

What is the IUPAC name of N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092618) is N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is OYUCLUJKCQEZGW-UHFFFAOYSA-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).
What are the key properties of N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[4-(docosa-4,7,10,13,16,19-hexaenoylamino)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-(docosa-4,7,10,13,16,19-hexaenoylamino)butyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).