methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate

C13H10F3N3O2 — CID 101450817

IUPACmethyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccc(C(F)(F)F)cc1)N=[N+]=[N-]
InChIInChI=1S/C13H10F3N3O2/c1-21-12(20)11(18-19-17)4-2-3-9-5-7-10(8-6-9)13(14,15)16/h2-8H,1H3/b3-2+,11-4-
InChIKeyUXTLUZRCWGPWPP-ICKRUQPGSA-N
MW297.24 g/mol
LogP4.09
Rot. Bonds4

About methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate

methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate (PubChem CID 101450817) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
PubChem CID101450817
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Namemethyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccc(C(F)(F)F)cc1)N=[N+]=[N-]
InChIInChI=1S/C13H10F3N3O2/c1-21-12(20)11(18-19-17)4-2-3-9-5-7-10(8-6-9)13(14,15)16/h2-8H,1H3/b3-2+,11-4-
InChIKeyUXTLUZRCWGPWPP-ICKRUQPGSA-N
XLogP4.09
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.09
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate (CID 101450817) is methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate is COC(=O)/C(=C/C=C/c1ccc(C(F)(F)F)cc1)N=[N+]=[N-].
What is the InChIKey of methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The InChIKey is UXTLUZRCWGPWPP-ICKRUQPGSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-21-12(20)11(18-19-17)4-2-3-9-5-7-10(8-6-9)13(14,15)16/h2-8H,1H3/b3-2+,11-4-.
What are the key properties of methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate?
methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate has a molecular weight of 297.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-azido-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 101450817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).