ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate

C13H15N3O3 — CID 102183878

IUPACethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\CN=[N+]=[N-])c1ccc(OC)cc1
InChIInChI=1S/C13H15N3O3/c1-3-19-13(17)8-11(9-15-16-14)10-4-6-12(18-2)7-5-10/h4-8H,3,9H2,1-2H3/b11-8+
InChIKeyFYRDCUSMWYZJSV-DHZHZOJOSA-N
MW261.28 g/mol
LogP2.95
Rot. Bonds6

About ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate

ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate (PubChem CID 102183878) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate
PubChem CID102183878
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\CN=[N+]=[N-])c1ccc(OC)cc1
InChIInChI=1S/C13H15N3O3/c1-3-19-13(17)8-11(9-15-16-14)10-4-6-12(18-2)7-5-10/h4-8H,3,9H2,1-2H3/b11-8+
InChIKeyFYRDCUSMWYZJSV-DHZHZOJOSA-N
XLogP2.95
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate (CID 102183878) is ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate is CCOC(=O)/C=C(\CN=[N+]=[N-])c1ccc(OC)cc1.
What is the InChIKey of ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate?
The InChIKey is FYRDCUSMWYZJSV-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-19-13(17)8-11(9-15-16-14)10-4-6-12(18-2)7-5-10/h4-8H,3,9H2,1-2H3/b11-8+.
What are the key properties of ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate?
ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate is sourced from PubChem (CID 102183878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).