[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C25H21NO6 — CID 3426496

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1
InChIInChI=1S/C25H21NO6/c1-31-19-7-3-4-14(12-19)20(27)13-32-25(30)17-5-2-6-18(11-17)26-23(28)21-15-8-9-16(10-15)22(21)24(26)29/h2-9,11-12,15-16,21-22H,10,13H2,1H3
InChIKeyAIRAIYLMHFIDLB-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.05
Rot. Bonds6

About [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 3426496) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
PubChem CID3426496
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1
InChIInChI=1S/C25H21NO6/c1-31-19-7-3-4-14(12-19)20(27)13-32-25(30)17-5-2-6-18(11-17)26-23(28)21-15-8-9-16(10-15)22(21)24(26)29/h2-9,11-12,15-16,21-22H,10,13H2,1H3
InChIKeyAIRAIYLMHFIDLB-UHFFFAOYSA-N
XLogP3.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate
CID 4594390
[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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
[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
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135897
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98135900
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 19645583

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 3426496) is [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is COc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The InChIKey is AIRAIYLMHFIDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-31-19-7-3-4-14(12-19)20(27)13-32-25(30)17-5-2-6-18(11-17)26-23(28)21-15-8-9-16(10-15)22(21)24(26)29/h2-9,11-12,15-16,21-22H,10,13H2,1H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 431.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 3426496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).