[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

C28H24ClNO5 — CID 2906533

IUPAC[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
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24ClNO5/c29-17-8-6-16(7-9-17)23(31)14-35-28(34)22(12-15-4-2-1-3-5-15)30-26(32)24-18-10-11-19(21-13-20(18)21)25(24)27(30)33/h1-11,18-22,24-25H,12-14H2
InChIKeyXHRQGGIIPBOCPF-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.73
Rot. Bonds7

About [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

[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 (PubChem CID 2906533) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 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)-3-phenylpropanoate.

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)-3-phenylpropanoate
PubChem CID2906533
Molecular FormulaC28H24ClNO5
Molecular Weight489.96 g/mol
Exact Mass489.13
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)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24ClNO5/c29-17-8-6-16(7-9-17)23(31)14-35-28(34)22(12-15-4-2-1-3-5-15)30-26(32)24-18-10-11-19(21-13-20(18)21)25(24)27(30)33/h1-11,18-22,24-25H,12-14H2
InChIKeyXHRQGGIIPBOCPF-UHFFFAOYSA-N
XLogP3.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.73
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

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-(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-oxo-2-(4-phenylmethoxyphenyl)ethyl] (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124714406
[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
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-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 98278298
(2-anilino-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 98107247
(2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124713777
(2S)-N-(4-chlorophenyl)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124716903
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
(4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98089415
[2-(4-fluorophenyl)-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 124714935
(4-phenylphenyl) (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]-3-phenylpropanoate
CID 124720811

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)-3-phenylpropanoate?
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)-3-phenylpropanoate (CID 2906533) is [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.
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)-3-phenylpropanoate?
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)-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1.
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)-3-phenylpropanoate?
The InChIKey is XHRQGGIIPBOCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO5/c29-17-8-6-16(7-9-17)23(31)14-35-28(34)22(12-15-4-2-1-3-5-15)30-26(32)24-18-10-11-19(21-13-20(18)21)25(24)27(30)33/h1-11,18-22,24-25H,12-14H2.
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)-3-phenylpropanoate?
[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 has a molecular weight of 489.96 g/mol, XLogP of 3.73, 7 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)-3-phenylpropanoate is sourced from PubChem (CID 2906533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).