7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide

C28H43NO4 — CID 3808302

IUPAC7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C28H43NO4/c1-3-4-7-10-24(30)17-15-23-16-20-27(31)26(23)11-8-5-6-9-12-28(32)29-21-22-13-18-25(33-2)19-14-22/h13-15,17-19,23-24,26,30H,3-12,16,20-21H2,1-2H3,(H,29,32)
InChIKeySUHAQWYHLJGBDS-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.74
Rot. Bonds16

About 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide

7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide (PubChem CID 3808302) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide.

Molecular Properties

Compound Name7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
PubChem CID3808302
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C28H43NO4/c1-3-4-7-10-24(30)17-15-23-16-20-27(31)26(23)11-8-5-6-9-12-28(32)29-21-22-13-18-25(33-2)19-14-22/h13-15,17-19,23-24,26,30H,3-12,16,20-21H2,1-2H3,(H,29,32)
InChIKeySUHAQWYHLJGBDS-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.74
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'}

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Related Compounds

7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide
CID 163169235
methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate
CID 163169238
N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
CID 163153226
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
CID 162907903
cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 162941102
trans-(2R,3R)-2-[7-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 11874038
3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
CID 3734923

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide?
The IUPAC name of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide (CID 3808302) is 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide.
What is the SMILES notation for 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide?
The canonical SMILES for 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide?
The InChIKey is SUHAQWYHLJGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-3-4-7-10-24(30)17-15-23-16-20-27(31)26(23)11-8-5-6-9-12-28(32)29-21-22-13-18-25(33-2)19-14-22/h13-15,17-19,23-24,26,30H,3-12,16,20-21H2,1-2H3,(H,29,32).
What are the key properties of 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide?
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide has a molecular weight of 457.66 g/mol, XLogP of 5.74, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide is sourced from PubChem (CID 3808302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).