ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate

C17H15FN2O3 — CID 173121540

IUPACethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(O)c1ccccc1F
InChIInChI=1S/C17H15FN2O3/c1-2-23-17(22)15(20-19-12-8-4-3-5-9-12)16(21)13-10-6-7-11-14(13)18/h3-11,21H,2H2,1H3/b16-15?,20-19+
InChIKeyZWJJBPVOSVHZQT-OHNNATEMSA-N
MW314.32 g/mol
LogP4.40
Rot. Bonds5

About ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate

ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate (PubChem CID 173121540) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
PubChem CID173121540
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(O)c1ccccc1F
InChIInChI=1S/C17H15FN2O3/c1-2-23-17(22)15(20-19-12-8-4-3-5-9-12)16(21)13-10-6-7-11-14(13)18/h3-11,21H,2H2,1H3/b16-15?,20-19+
InChIKeyZWJJBPVOSVHZQT-OHNNATEMSA-N
XLogP4.40
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 54.40
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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Related Compounds

ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573
ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 163256017

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate (CID 173121540) is ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate is CCOC(=O)C(/N=N/c1ccccc1)=C(O)c1ccccc1F.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate?
The InChIKey is ZWJJBPVOSVHZQT-OHNNATEMSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-2-23-17(22)15(20-19-12-8-4-3-5-9-12)16(21)13-10-6-7-11-14(13)18/h3-11,21H,2H2,1H3/b16-15?,20-19+.
What are the key properties of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate?
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate has a molecular weight of 314.32 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate is sourced from PubChem (CID 173121540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).