N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide

C49H87NO4 — CID 177255730

IUPACN-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide
SMILESCCCCCCCCCCCCCC=CC(O)C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)C(=O)c1ccccc1
InChIInChI=1S/C49H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-43-46(52)50-47(49(54)48(53)44-40-36-35-37-41-44)45(51)42-38-33-31-29-27-25-16-14-12-10-8-6-4-2/h35-38,40-42,45,47,49,51,54H,3-34,39,43H2,1-2H3,(H,50,52)
InChIKeyVYEKDSVZXJHXAA-UHFFFAOYSA-N
MW754.24 g/mol
LogP13.94
Rot. Bonds40

About N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide

N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide (PubChem CID 177255730) has the molecular formula C49H87NO4 and a molecular weight of 754.24 g/mol. Its IUPAC name is N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide.

Molecular Properties

Compound NameN-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide
PubChem CID177255730
Molecular FormulaC49H87NO4
Molecular Weight754.24 g/mol
Exact Mass753.66
IUPAC NameN-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide
SMILESCCCCCCCCCCCCCC=CC(O)C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)C(=O)c1ccccc1
InChIInChI=1S/C49H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-43-46(52)50-47(49(54)48(53)44-40-36-35-37-41-44)45(51)42-38-33-31-29-27-25-16-14-12-10-8-6-4-2/h35-38,40-42,45,47,49,51,54H,3-34,39,43H2,1-2H3,(H,50,52)
InChIKeyVYEKDSVZXJHXAA-UHFFFAOYSA-N
XLogP13.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.24
LogP ≤ 513.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide
CID 71734148
N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
CID 164622589
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen
CID 158815172
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
CID 138129765
N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]hexatriacontanamide
CID 138230049
N-[(E,2S,3R)-1,3-dihydroxypentadec-4-en-2-yl]docosanamide
CID 70698935
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide
CID 138270712
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide?
The IUPAC name of N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide (CID 177255730) is N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide.
What is the SMILES notation for N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide?
The canonical SMILES for N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide is CCCCCCCCCCCCCC=CC(O)C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)C(=O)c1ccccc1.
What is the InChIKey of N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide?
The InChIKey is VYEKDSVZXJHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-43-46(52)50-47(49(54)48(53)44-40-36-35-37-41-44)45(51)42-38-33-31-29-27-25-16-14-12-10-8-6-4-2/h35-38,40-42,45,47,49,51,54H,3-34,39,43H2,1-2H3,(H,50,52).
What are the key properties of N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide?
N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide has a molecular weight of 754.24 g/mol, XLogP of 13.94, 40 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide is sourced from PubChem (CID 177255730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).