ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate

C17H21FN2O5 — CID 139336961

IUPACethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/C(=O)OC(C)(C)C)=C(\O)Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O5/c1-5-24-15(22)14(19-20-16(23)25-17(2,3)4)13(21)10-11-6-8-12(18)9-7-11/h6-9,21H,5,10H2,1-4H3/b14-13+,20-19+
InChIKeyFIOXJOOZSCTRGE-CINXTQGDSA-N
MW352.36 g/mol
LogP4.09
Rot. Bonds5

About ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate

ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (PubChem CID 139336961) has the molecular formula C17H21FN2O5 and a molecular weight of 352.36 g/mol. Its IUPAC name is ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
PubChem CID139336961
Molecular FormulaC17H21FN2O5
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nameethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/C(=O)OC(C)(C)C)=C(\O)Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O5/c1-5-24-15(22)14(19-20-16(23)25-17(2,3)4)13(21)10-11-6-8-12(18)9-7-11/h6-9,21H,5,10H2,1-4H3/b14-13+,20-19+
InChIKeyFIOXJOOZSCTRGE-CINXTQGDSA-N
XLogP4.09
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (CID 139336961) is ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is CCOC(=O)C(/N=N/C(=O)OC(C)(C)C)=C(\O)Cc1ccc(F)cc1.
What is the InChIKey of ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The InChIKey is FIOXJOOZSCTRGE-CINXTQGDSA-N. The full InChI is InChI=1S/C17H21FN2O5/c1-5-24-15(22)14(19-20-16(23)25-17(2,3)4)13(21)10-11-6-8-12(18)9-7-11/h6-9,21H,5,10H2,1-4H3/b14-13+,20-19+.
What are the key properties of ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate has a molecular weight of 352.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is sourced from PubChem (CID 139336961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).