(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate

C26H23NO4 — CID 2939849

IUPAC(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c28-22(31-17-8-6-16(7-9-17)15-4-2-1-3-5-15)12-13-27-25(29)23-18-10-11-19(21-14-20(18)21)24(23)26(27)30/h1-11,18-21,23-24H,12-14H2
InChIKeyQZFVGTCQAMIXKK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.70
Rot. Bonds5

About (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate

(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (PubChem CID 2939849) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
PubChem CID2939849
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c28-22(31-17-8-6-16(7-9-17)15-4-2-1-3-5-15)12-13-27-25(29)23-18-10-11-19(21-14-20(18)21)24(23)26(27)30/h1-11,18-21,23-24H,12-14H2
InChIKeyQZFVGTCQAMIXKK-UHFFFAOYSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.70
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

phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
(4-phenylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
CID 2939617
(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 23306425
[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98156005
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98136223
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124718563
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
(2,6-dimethylphenyl) 3-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 99720080
(2-acetylphenyl) 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124712719
(2-acetylphenyl) 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98135715
phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2906152
3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940909

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The IUPAC name of (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (CID 2939849) is (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.
What is the SMILES notation for (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The canonical SMILES for (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The InChIKey is QZFVGTCQAMIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c28-22(31-17-8-6-16(7-9-17)15-4-2-1-3-5-15)12-13-27-25(29)23-18-10-11-19(21-14-20(18)21)24(23)26(27)30/h1-11,18-21,23-24H,12-14H2.
What are the key properties of (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate has a molecular weight of 413.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is sourced from PubChem (CID 2939849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).