ethyl 5-(4-azidophenyl)-2-phenylpentanoate

C19H21N3O2 — CID 53238346

IUPACethyl 5-(4-azidophenyl)-2-phenylpentanoate
SMILESCCOC(=O)C(CCCc1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIInChI=1S/C19H21N3O2/c1-2-24-19(23)18(16-8-4-3-5-9-16)10-6-7-15-11-13-17(14-12-15)21-22-20/h3-5,8-9,11-14,18H,2,6-7,10H2,1H3
InChIKeyAPVWIYUDZUDFCO-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.30
Rot. Bonds8

About ethyl 5-(4-azidophenyl)-2-phenylpentanoate

ethyl 5-(4-azidophenyl)-2-phenylpentanoate (PubChem CID 53238346) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 5-(4-azidophenyl)-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-(4-azidophenyl)-2-phenylpentanoate
PubChem CID53238346
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Nameethyl 5-(4-azidophenyl)-2-phenylpentanoate
SMILESCCOC(=O)C(CCCc1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIInChI=1S/C19H21N3O2/c1-2-24-19(23)18(16-8-4-3-5-9-16)10-6-7-15-11-13-17(14-12-15)21-22-20/h3-5,8-9,11-14,18H,2,6-7,10H2,1H3
InChIKeyAPVWIYUDZUDFCO-UHFFFAOYSA-N
XLogP5.30
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-azidophenyl)-2-phenylpentanoate?
The IUPAC name of ethyl 5-(4-azidophenyl)-2-phenylpentanoate (CID 53238346) is ethyl 5-(4-azidophenyl)-2-phenylpentanoate.
What is the SMILES notation for ethyl 5-(4-azidophenyl)-2-phenylpentanoate?
The canonical SMILES for ethyl 5-(4-azidophenyl)-2-phenylpentanoate is CCOC(=O)C(CCCc1ccc(N=[N+]=[N-])cc1)c1ccccc1.
What is the InChIKey of ethyl 5-(4-azidophenyl)-2-phenylpentanoate?
The InChIKey is APVWIYUDZUDFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-24-19(23)18(16-8-4-3-5-9-16)10-6-7-15-11-13-17(14-12-15)21-22-20/h3-5,8-9,11-14,18H,2,6-7,10H2,1H3.
What are the key properties of ethyl 5-(4-azidophenyl)-2-phenylpentanoate?
ethyl 5-(4-azidophenyl)-2-phenylpentanoate has a molecular weight of 323.40 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-azidophenyl)-2-phenylpentanoate is sourced from PubChem (CID 53238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).