5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione

C19H21N3O4 — CID 160687121

IUPAC5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione
SMILES[N-]=[N+]=NCCCCC(=O)c1ccc(CC(=O)C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C19H21N3O4/c20-22-21-8-2-1-3-18(25)14-6-4-13(5-7-14)9-19(26)15-10-16(23)12-17(24)11-15/h4-7,15H,1-3,8-12H2
InChIKeyCCRABHIWDMISKJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.40
Rot. Bonds9

About 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione

5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione (PubChem CID 160687121) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione
PubChem CID160687121
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione
SMILES[N-]=[N+]=NCCCCC(=O)c1ccc(CC(=O)C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C19H21N3O4/c20-22-21-8-2-1-3-18(25)14-6-4-13(5-7-14)9-19(26)15-10-16(23)12-17(24)11-15/h4-7,15H,1-3,8-12H2
InChIKeyCCRABHIWDMISKJ-UHFFFAOYSA-N
XLogP3.40
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid
CID 157274025
1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one
CID 159902674
4-(2-azidoethyl)benzamide
CID 22390689
N-(4-azidobutyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 58554685
2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid
CID 150421848
12-azido-N-benzyldodecanamide
CID 19611794
3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 158164860
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
CID 102393083
1-(2,3-dihydro-1H-inden-2-yl)-2-(4-methylphenyl)ethanone
CID 65409141
9-azidononanoic acid
CID 15230549
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
(2R)-2-(aminomethyl)-3-[1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;(2R)-2-(aminomethyl)-3-sulfanylpropanoic acid;1-[9-[4-(azidomethyl)phenyl]-3,9-dioxononyl]pyrrole-2,5-dione;methane
CID 157418290

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione (CID 160687121) is 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione is [N-]=[N+]=NCCCCC(=O)c1ccc(CC(=O)C2CC(=O)CC(=O)C2)cc1.
What is the InChIKey of 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione?
The InChIKey is CCRABHIWDMISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c20-22-21-8-2-1-3-18(25)14-6-4-13(5-7-14)9-19(26)15-10-16(23)12-17(24)11-15/h4-7,15H,1-3,8-12H2.
What are the key properties of 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione?
5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione has a molecular weight of 355.39 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-azidopentanoyl)phenyl]acetyl]cyclohexane-1,3-dione is sourced from PubChem (CID 160687121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).