(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid

C16H17FN4O3 — CID 153390883

IUPAC(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
SMILESCc1ccc(-c2ccc(O/C(NN)=C(/N)C(=O)O)cc2C)c(F)n1
InChIInChI=1S/C16H17FN4O3/c1-8-7-10(24-15(21-19)13(18)16(22)23)4-6-11(8)12-5-3-9(2)20-14(12)17/h3-7,21H,18-19H2,1-2H3,(H,22,23)/b15-13+
InChIKeyHDWGVMRNWZWFAN-FYWRMAATSA-N
MW332.34 g/mol
LogP1.56
Rot. Bonds5

About (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid (PubChem CID 153390883) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
PubChem CID153390883
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
SMILESCc1ccc(-c2ccc(O/C(NN)=C(/N)C(=O)O)cc2C)c(F)n1
InChIInChI=1S/C16H17FN4O3/c1-8-7-10(24-15(21-19)13(18)16(22)23)4-6-11(8)12-5-3-9(2)20-14(12)17/h3-7,21H,18-19H2,1-2H3,(H,22,23)/b15-13+
InChIKeyHDWGVMRNWZWFAN-FYWRMAATSA-N
XLogP1.56
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.56
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-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid (CID 153390883) is (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid is Cc1ccc(-c2ccc(O/C(NN)=C(/N)C(=O)O)cc2C)c(F)n1.
What is the InChIKey of (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
The InChIKey is HDWGVMRNWZWFAN-FYWRMAATSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-8-7-10(24-15(21-19)13(18)16(22)23)4-6-11(8)12-5-3-9(2)20-14(12)17/h3-7,21H,18-19H2,1-2H3,(H,22,23)/b15-13+.
What are the key properties of (E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid has a molecular weight of 332.34 g/mol, XLogP of 1.56, 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-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 153390883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).