2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate

C21H19N3O6 — CID 171737097

IUPAC2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
SMILESCC(=O)/C(=C(/C)O)c1ccc(C(=O)OCCOC(=O)c2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C21H19N3O6/c1-13(25)19(14(2)26)15-3-5-16(6-4-15)20(27)29-11-12-30-21(28)17-7-9-18(10-8-17)23-24-22/h3-10,25H,11-12H2,1-2H3/b19-13+
InChIKeyWGKCWPOZZYDFQZ-CPNJWEJPSA-N
MW409.40 g/mol
LogP4.52
Rot. Bonds8

About 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate

2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate (PubChem CID 171737097) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate.

Molecular Properties

Compound Name2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
PubChem CID171737097
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
SMILESCC(=O)/C(=C(/C)O)c1ccc(C(=O)OCCOC(=O)c2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C21H19N3O6/c1-13(25)19(14(2)26)15-3-5-16(6-4-15)20(27)29-11-12-30-21(28)17-7-9-18(10-8-17)23-24-22/h3-10,25H,11-12H2,1-2H3/b19-13+
InChIKeyWGKCWPOZZYDFQZ-CPNJWEJPSA-N
XLogP4.52
TPSA138.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate?
The IUPAC name of 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate (CID 171737097) is 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate.
What is the SMILES notation for 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate?
The canonical SMILES for 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate is CC(=O)/C(=C(/C)O)c1ccc(C(=O)OCCOC(=O)c2ccc(N=[N+]=[N-])cc2)cc1.
What is the InChIKey of 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate?
The InChIKey is WGKCWPOZZYDFQZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-13(25)19(14(2)26)15-3-5-16(6-4-15)20(27)29-11-12-30-21(28)17-7-9-18(10-8-17)23-24-22/h3-10,25H,11-12H2,1-2H3/b19-13+.
What are the key properties of 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate?
2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate has a molecular weight of 409.40 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate is sourced from PubChem (CID 171737097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).