[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate

C32H31ClN2O7 — CID 3119417

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESO=C(COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H31ClN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h4-11,17-20,22,24-27H,1-3,12-15H2
InChIKeyRELZCPLXVHKVGF-UHFFFAOYSA-N
MW591.06 g/mol
LogP3.22
Rot. Bonds10

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

[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (PubChem CID 3119417) has the molecular formula C32H31ClN2O7 and a molecular weight of 591.06 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
PubChem CID3119417
Molecular FormulaC32H31ClN2O7
Molecular Weight591.06 g/mol
Exact Mass590.18
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESO=C(COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H31ClN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h4-11,17-20,22,24-27H,1-3,12-15H2
InChIKeyRELZCPLXVHKVGF-UHFFFAOYSA-N
XLogP3.22
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.06
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 99656564
[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-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-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
CID 11880458
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
CID 3121324
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 98119649
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 1216526
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
CID 40735704
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
CID 5069479
2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
CID 74482673
[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-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

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The IUPAC name of [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) is [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is O=C(COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The InChIKey is RELZCPLXVHKVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h4-11,17-20,22,24-27H,1-3,12-15H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate has a molecular weight of 591.06 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is sourced from PubChem (CID 3119417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).