4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H19NO4 — CID 3705698

IUPAC4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIInChI=1S/C23H19NO4/c25-18(14-6-2-1-3-7-14)13-28-19-9-5-4-8-17(19)24-22(26)20-15-10-11-16(12-15)21(20)23(24)27/h1-11,15-16,20-21H,12-13H2
InChIKeySKQHZRGGBZFNAF-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.26
Rot. Bonds5

About 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3705698) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3705698
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIInChI=1S/C23H19NO4/c25-18(14-6-2-1-3-7-14)13-28-19-9-5-4-8-17(19)24-22(26)20-15-10-11-16(12-15)21(20)23(24)27/h1-11,15-16,20-21H,12-13H2
InChIKeySKQHZRGGBZFNAF-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7a)
CID 126842602
(3aR,4S,7R,7aS)-2-(4-((E)-3-(3-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7b)
CID 126842603
(3aR,4S,7R,7aS)-2-(4-((E)-3-(furan-2-yl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7l)
CID 126842613
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 4171474
2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 656323
2-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2918131
2-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 2924983
2-(5-Acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 3245603
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl benzoate
CID 4694793
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide
CID 7380719
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide
CID 56950028
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-ethoxyphenyl)benzamide
CID 2994575

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3705698) is 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1.
What is the InChIKey of 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SKQHZRGGBZFNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c25-18(14-6-2-1-3-7-14)13-28-19-9-5-4-8-17(19)24-22(26)20-15-10-11-16(12-15)21(20)23(24)27/h1-11,15-16,20-21H,12-13H2.
What are the key properties of 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 373.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenacyloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3705698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).