(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

C27H23NO5 — CID 5142564

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESCC(OC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C27H23NO5/c1-14(24(29)15-7-3-2-4-8-15)33-27(32)18-9-5-6-10-21(18)28-25(30)22-16-11-12-17(20-13-19(16)20)23(22)26(28)31/h2-12,14,16-17,19-20,22-23H,13H2,1H3
InChIKeyVDRFPLUIQRTPGT-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.67
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (PubChem CID 5142564) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
PubChem CID5142564
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESCC(OC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C27H23NO5/c1-14(24(29)15-7-3-2-4-8-15)33-27(32)18-9-5-6-10-21(18)28-25(30)22-16-11-12-17(20-13-19(16)20)23(22)26(28)31/h2-12,14,16-17,19-20,22-23H,13H2,1H3
InChIKeyVDRFPLUIQRTPGT-UHFFFAOYSA-N
XLogP3.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (CID 5142564) is (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is CC(OC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The InChIKey is VDRFPLUIQRTPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-14(24(29)15-7-3-2-4-8-15)33-27(32)18-9-5-6-10-21(18)28-25(30)22-16-11-12-17(20-13-19(16)20)23(22)26(28)31/h2-12,14,16-17,19-20,22-23H,13H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
(1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate has a molecular weight of 441.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is sourced from PubChem (CID 5142564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).