ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate

C15H17FN2O3 — CID 163742618

IUPACethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/C1CC1)=C(O)Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN2O3/c1-2-21-15(20)14(18-17-12-7-8-12)13(19)9-10-3-5-11(16)6-4-10/h3-6,12,19H,2,7-9H2,1H3/b14-13?,18-17+
InChIKeyLMHIRTKGVVDFFI-AREFSBGESA-N
MW292.31 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate

ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate (PubChem CID 163742618) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
PubChem CID163742618
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/C1CC1)=C(O)Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN2O3/c1-2-21-15(20)14(18-17-12-7-8-12)13(19)9-10-3-5-11(16)6-4-10/h3-6,12,19H,2,7-9H2,1H3/b14-13?,18-17+
InChIKeyLMHIRTKGVVDFFI-AREFSBGESA-N
XLogP3.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate (CID 163742618) is ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/C1CC1)=C(O)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate?
The InChIKey is LMHIRTKGVVDFFI-AREFSBGESA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-2-21-15(20)14(18-17-12-7-8-12)13(19)9-10-3-5-11(16)6-4-10/h3-6,12,19H,2,7-9H2,1H3/b14-13?,18-17+.
What are the key properties of ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate?
ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate has a molecular weight of 292.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 163742618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).