ethyl 4-(4-azidophenyl)-2-phenylbutanoate

C18H19N3O2 — CID 53238348

IUPACethyl 4-(4-azidophenyl)-2-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-2-23-18(22)17(15-6-4-3-5-7-15)13-10-14-8-11-16(12-9-14)20-21-19/h3-9,11-12,17H,2,10,13H2,1H3
InChIKeyPHLHMVYFIFRVFU-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.91
Rot. Bonds7

About ethyl 4-(4-azidophenyl)-2-phenylbutanoate

ethyl 4-(4-azidophenyl)-2-phenylbutanoate (PubChem CID 53238348) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-(4-azidophenyl)-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-azidophenyl)-2-phenylbutanoate
PubChem CID53238348
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-(4-azidophenyl)-2-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccc(N=[N+]=[N-])cc1)c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-2-23-18(22)17(15-6-4-3-5-7-15)13-10-14-8-11-16(12-9-14)20-21-19/h3-9,11-12,17H,2,10,13H2,1H3
InChIKeyPHLHMVYFIFRVFU-UHFFFAOYSA-N
XLogP4.91
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.91
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 4-(4-azidophenyl)-2-phenylbutanoate?
The IUPAC name of ethyl 4-(4-azidophenyl)-2-phenylbutanoate (CID 53238348) is ethyl 4-(4-azidophenyl)-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-(4-azidophenyl)-2-phenylbutanoate?
The canonical SMILES for ethyl 4-(4-azidophenyl)-2-phenylbutanoate is CCOC(=O)C(CCc1ccc(N=[N+]=[N-])cc1)c1ccccc1.
What is the InChIKey of ethyl 4-(4-azidophenyl)-2-phenylbutanoate?
The InChIKey is PHLHMVYFIFRVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-23-18(22)17(15-6-4-3-5-7-15)13-10-14-8-11-16(12-9-14)20-21-19/h3-9,11-12,17H,2,10,13H2,1H3.
What are the key properties of ethyl 4-(4-azidophenyl)-2-phenylbutanoate?
ethyl 4-(4-azidophenyl)-2-phenylbutanoate has a molecular weight of 309.37 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-azidophenyl)-2-phenylbutanoate is sourced from PubChem (CID 53238348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).