[3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate

C18H17NO4 — CID 2888785

IUPAC[3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C18H17NO4/c1-10(20)23-14-4-2-3-13(9-14)19-17(21)15-11-5-6-12(8-7-11)16(15)18(19)22/h2-6,9,11-12,15-16H,7-8H2,1H3
InChIKeyVYTIHJCAZFZCNH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.31
Rot. Bonds2

About [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate

[3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate (PubChem CID 2888785) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate
PubChem CID2888785
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C18H17NO4/c1-10(20)23-14-4-2-3-13(9-14)19-17(21)15-11-5-6-12(8-7-11)16(15)18(19)22/h2-6,9,11-12,15-16H,7-8H2,1H3
InChIKeyVYTIHJCAZFZCNH-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
CID 2941535
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl heptanoate
CID 3119413
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2844932
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)phenyl acetate
CID 2887818
3-[1,3-dioxo-8-(propan-2-ylidene)-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]phenyl acetate
CID 2888171
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl acetate
CID 2929579
3-[(3-Methoxyphenyl)methyl]-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
CID 2941112
(6S,8S)-4-(4-ethoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 16409772
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-3,1-phenylene] diacetate
CID 1149120
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl hexanoate
CID 3836106

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate?
The IUPAC name of [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate (CID 2888785) is [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate.
What is the SMILES notation for [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate?
The canonical SMILES for [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1.
What is the InChIKey of [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate?
The InChIKey is VYTIHJCAZFZCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-10(20)23-14-4-2-3-13(9-14)19-17(21)15-11-5-6-12(8-7-11)16(15)18(19)22/h2-6,9,11-12,15-16H,7-8H2,1H3.
What are the key properties of [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate?
[3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate has a molecular weight of 311.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] acetate is sourced from PubChem (CID 2888785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).