(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid

C15H15FN4O3 — CID 153390930

IUPAC(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
SMILESCc1cc(O/C(NN)=C(/N)C(=O)O)ccc1-c1cccnc1F
InChIInChI=1S/C15H15FN4O3/c1-8-7-9(23-14(20-18)12(17)15(21)22)4-5-10(8)11-3-2-6-19-13(11)16/h2-7,20H,17-18H2,1H3,(H,21,22)/b14-12+
InChIKeyATAFJKZRSCCJSY-WYMLVPIESA-N
MW318.31 g/mol
LogP1.25
Rot. Bonds5

About (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid (PubChem CID 153390930) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
PubChem CID153390930
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
SMILESCc1cc(O/C(NN)=C(/N)C(=O)O)ccc1-c1cccnc1F
InChIInChI=1S/C15H15FN4O3/c1-8-7-9(23-14(20-18)12(17)15(21)22)4-5-10(8)11-3-2-6-19-13(11)16/h2-7,20H,17-18H2,1H3,(H,21,22)/b14-12+
InChIKeyATAFJKZRSCCJSY-WYMLVPIESA-N
XLogP1.25
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid (CID 153390930) is (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid is Cc1cc(O/C(NN)=C(/N)C(=O)O)ccc1-c1cccnc1F.
What is the InChIKey of (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
The InChIKey is ATAFJKZRSCCJSY-WYMLVPIESA-N. The full InChI is InChI=1S/C15H15FN4O3/c1-8-7-9(23-14(20-18)12(17)15(21)22)4-5-10(8)11-3-2-6-19-13(11)16/h2-7,20H,17-18H2,1H3,(H,21,22)/b14-12+.
What are the key properties of (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid has a molecular weight of 318.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 153390930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).