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

C22H19Cl2NO5 — CID 3428556

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C22H19Cl2NO5/c1-9(22(29)30-8-17(26)13-3-2-10(23)6-16(13)24)25-20(27)18-11-4-5-12(15-7-14(11)15)19(18)21(25)28/h2-6,9,11-12,14-15,18-19H,7-8H2,1H3
InChIKeyBJBDAEZKFMEYKA-UHFFFAOYSA-N
MW448.30 g/mol
LogP3.16
Rot. Bonds5

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (PubChem CID 3428556) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
PubChem CID3428556
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIInChI=1S/C22H19Cl2NO5/c1-9(22(29)30-8-17(26)13-3-2-10(23)6-16(13)24)25-20(27)18-11-4-5-12(15-7-14(11)15)19(18)21(25)28/h2-6,9,11-12,14-15,18-19H,7-8H2,1H3
InChIKeyBJBDAEZKFMEYKA-UHFFFAOYSA-N
XLogP3.16
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.16
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-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 3828867
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 21311336
[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
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3748550
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 6552560
[2-(3-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]propanoate
CID 98279753
[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
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 3773461
(2S)-N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124768967

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (CID 3428556) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is CC(C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)C2C3C=CC(C4CC34)C2C1=O.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The InChIKey is BJBDAEZKFMEYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-9(22(29)30-8-17(26)13-3-2-10(23)6-16(13)24)25-20(27)18-11-4-5-12(15-7-14(11)15)19(18)21(25)28/h2-6,9,11-12,14-15,18-19H,7-8H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate has a molecular weight of 448.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is sourced from PubChem (CID 3428556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).