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

C26H23NO6 — CID 4594390

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1
InChIInChI=1S/C26H23NO6/c1-14-6-7-18(26(31)33-13-21(28)15-4-3-5-19(11-15)32-2)12-20(14)27-24(29)22-16-8-9-17(10-16)23(22)25(27)30/h3-9,11-12,16-17,22-23H,10,13H2,1-2H3
InChIKeyVVAPFIZIFPNGJX-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.35
Rot. Bonds6

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

[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate (PubChem CID 4594390) has the molecular formula C26H23NO6 and a molecular weight of 445.47 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)-4-methylbenzoate.

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)-4-methylbenzoate
PubChem CID4594390
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(C)c(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1
InChIInChI=1S/C26H23NO6/c1-14-6-7-18(26(31)33-13-21(28)15-4-3-5-19(11-15)32-2)12-20(14)27-24(29)22-16-8-9-17(10-16)23(22)25(27)30/h3-9,11-12,16-17,22-23H,10,13H2,1-2H3
InChIKeyVVAPFIZIFPNGJX-UHFFFAOYSA-N
XLogP3.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.35
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

[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3426496
[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
[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-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98183610
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98278623
phenacyl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134336
[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-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124723841
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134948
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98136339
[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

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)-4-methylbenzoate?
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)-4-methylbenzoate (CID 4594390) is [2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate.
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)-4-methylbenzoate?
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)-4-methylbenzoate is COc1cccc(C(=O)COC(=O)c2ccc(C)c(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)-4-methylbenzoate?
The InChIKey is VVAPFIZIFPNGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-14-6-7-18(26(31)33-13-21(28)15-4-3-5-19(11-15)32-2)12-20(14)27-24(29)22-16-8-9-17(10-16)23(22)25(27)30/h3-9,11-12,16-17,22-23H,10,13H2,1-2H3.
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)-4-methylbenzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate has a molecular weight of 445.47 g/mol, XLogP of 3.35, 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)-4-methylbenzoate is sourced from PubChem (CID 4594390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).