[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate

C33H27NO7 — CID 19645684

IUPAC[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H27NO7/c35-27(21-13-15-25(16-14-21)41-32(38)22-9-5-2-6-10-22)19-40-33(39)26(17-20-7-3-1-4-8-20)34-30(36)28-23-11-12-24(18-23)29(28)31(34)37/h1-16,23-24,26,28-29H,17-19H2
InChIKeyDVNHLEVPDNRZBQ-UHFFFAOYSA-N
MW549.58 g/mol
LogP4.05
Rot. Bonds9

About [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate

[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (PubChem CID 19645684) has the molecular formula C33H27NO7 and a molecular weight of 549.58 g/mol. Its IUPAC name is [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
PubChem CID19645684
Molecular FormulaC33H27NO7
Molecular Weight549.58 g/mol
Exact Mass549.18
IUPAC Name[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H27NO7/c35-27(21-13-15-25(16-14-21)41-32(38)22-9-5-2-6-10-22)19-40-33(39)26(17-20-7-3-1-4-8-20)34-30(36)28-23-11-12-24(18-23)29(28)31(34)37/h1-16,23-24,26,28-29H,17-19H2
InChIKeyDVNHLEVPDNRZBQ-UHFFFAOYSA-N
XLogP4.05
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[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-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645861
[4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate
CID 19645510
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645819
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 98123135
[2-(4-nitrophenyl)-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 124720676
[2-(3-methoxyphenyl)-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 124723841
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
phenacyl (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98093616
phenacyl (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98093621

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?
The IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (CID 19645684) is [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?
The canonical SMILES for [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?
The InChIKey is DVNHLEVPDNRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO7/c35-27(21-13-15-25(16-14-21)41-32(38)22-9-5-2-6-10-22)19-40-33(39)26(17-20-7-3-1-4-8-20)34-30(36)28-23-11-12-24(18-23)29(28)31(34)37/h1-16,23-24,26,28-29H,17-19H2.
What are the key properties of [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate has a molecular weight of 549.58 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 19645684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).