phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate

C24H19NO6 — CID 3674280

IUPACphenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1O)c1ccccc1
InChIInChI=1S/C24H19NO6/c26-18-9-8-16(25-22(28)20-14-6-7-15(10-14)21(20)23(25)29)11-17(18)24(30)31-12-19(27)13-4-2-1-3-5-13/h1-9,11,14-15,20-21,26H,10,12H2
InChIKeyICKPEIMXRUXSHO-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.74
Rot. Bonds5

About phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate

phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate (PubChem CID 3674280) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Namephenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate
PubChem CID3674280
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Namephenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1O)c1ccccc1
InChIInChI=1S/C24H19NO6/c26-18-9-8-16(25-22(28)20-14-6-7-15(10-14)21(20)23(25)29)11-17(18)24(30)31-12-19(27)13-4-2-1-3-5-13/h1-9,11,14-15,20-21,26H,10,12H2
InChIKeyICKPEIMXRUXSHO-UHFFFAOYSA-N
XLogP2.74
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate with MolForge

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Related Compounds

phenacyl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134336
phenacyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98120203
phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3290944
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
[2-(4-bromophenyl)-2-oxoethyl] 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-hydroxybenzoate
CID 4210646
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552511
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552506
[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3426496
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4142369
phenacyl 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124720840
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98278612

Frequently Asked Questions

What is the IUPAC name of phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate?
The IUPAC name of phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate (CID 3674280) is phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate.
What is the SMILES notation for phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate?
The canonical SMILES for phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate is O=C(COC(=O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1O)c1ccccc1.
What is the InChIKey of phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate?
The InChIKey is ICKPEIMXRUXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c26-18-9-8-16(25-22(28)20-14-6-7-15(10-14)21(20)23(25)29)11-17(18)24(30)31-12-19(27)13-4-2-1-3-5-13/h1-9,11,14-15,20-21,26H,10,12H2.
What are the key properties of phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate?
phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate has a molecular weight of 417.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-hydroxybenzoate is sourced from PubChem (CID 3674280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).