[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate

C25H26ClNO5 — CID 2906353

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate
SMILESCCCCC(C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C25H26ClNO5/c1-2-3-4-19(25(31)32-12-20(28)13-5-7-14(26)8-6-13)27-23(29)21-15-9-10-16(18-11-17(15)18)22(21)24(27)30/h5-10,15-19,21-22H,2-4,11-12H2,1H3
InChIKeyLUVMLAFXFMGZBS-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.68
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate (PubChem CID 2906353) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate
PubChem CID2906353
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate
SMILESCCCCC(C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C25H26ClNO5/c1-2-3-4-19(25(31)32-12-20(28)13-5-7-14(26)8-6-13)27-23(29)21-15-9-10-16(18-11-17(15)18)22(21)24(27)30/h5-10,15-19,21-22H,2-4,11-12H2,1H3
InChIKeyLUVMLAFXFMGZBS-UHFFFAOYSA-N
XLogP3.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanoate
CID 124716243
[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanoate
CID 2906533
[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
CID 3119417
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 98146252
phenacyl (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136331
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylsulfanylbutanoate
CID 3829254
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136235
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717066
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(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 124717065
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124773874
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124723151
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 1216614

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate (CID 2906353) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate is CCCCC(C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate?
The InChIKey is LUVMLAFXFMGZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-2-3-4-19(25(31)32-12-20(28)13-5-7-14(26)8-6-13)27-23(29)21-15-9-10-16(18-11-17(15)18)22(21)24(27)30/h5-10,15-19,21-22H,2-4,11-12H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate has a molecular weight of 455.94 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)hexanoate is sourced from PubChem (CID 2906353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).