ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate

C17H18FN3O6S — CID 58237022

IUPACethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(Oc2ccc(S(C)(=O)=O)nc2)c(F)c1O
InChIInChI=1S/C17H18FN3O6S/c1-4-26-17(23)10(2)20-21-12-6-7-13(15(18)16(12)22)27-11-5-8-14(19-9-11)28(3,24)25/h5-9,21-22H,4H2,1-3H3/b20-10+
InChIKeyJCPKIVFAIHERBM-KEBDBYFISA-N
MW411.41 g/mol
LogP2.47
Rot. Bonds7

About ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate

ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate (PubChem CID 58237022) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate
PubChem CID58237022
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Nameethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(Oc2ccc(S(C)(=O)=O)nc2)c(F)c1O
InChIInChI=1S/C17H18FN3O6S/c1-4-26-17(23)10(2)20-21-12-6-7-13(15(18)16(12)22)27-11-5-8-14(19-9-11)28(3,24)25/h5-9,21-22H,4H2,1-3H3/b20-10+
InChIKeyJCPKIVFAIHERBM-KEBDBYFISA-N
XLogP2.47
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate (CID 58237022) is ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1ccc(Oc2ccc(S(C)(=O)=O)nc2)c(F)c1O.
What is the InChIKey of ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
The InChIKey is JCPKIVFAIHERBM-KEBDBYFISA-N. The full InChI is InChI=1S/C17H18FN3O6S/c1-4-26-17(23)10(2)20-21-12-6-7-13(15(18)16(12)22)27-11-5-8-14(19-9-11)28(3,24)25/h5-9,21-22H,4H2,1-3H3/b20-10+.
What are the key properties of ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate has a molecular weight of 411.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-fluoro-2-hydroxy-4-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate is sourced from PubChem (CID 58237022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).