(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide

C13H16FNO4 — CID 23778585

IUPAC(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide
SMILESCC(C)(/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-13(2,6-5-11(17)15-19)12(18)8-3-4-10(16)9(14)7-8/h3-7,12,16,18-19H,1-2H3,(H,15,17)/b6-5+/t12-/m0/s1
InChIKeyQAWLNAGRKAXDRM-FYJFLYSWSA-N
MW269.27 g/mol
LogP1.65
Rot. Bonds4

About (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide

(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide (PubChem CID 23778585) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide.

Molecular Properties

Compound Name(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide
PubChem CID23778585
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide
SMILESCC(C)(/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-13(2,6-5-11(17)15-19)12(18)8-3-4-10(16)9(14)7-8/h3-7,12,16,18-19H,1-2H3,(H,15,17)/b6-5+/t12-/m0/s1
InChIKeyQAWLNAGRKAXDRM-FYJFLYSWSA-N
XLogP1.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide?
The IUPAC name of (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide (CID 23778585) is (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide.
What is the SMILES notation for (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide?
The canonical SMILES for (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide is CC(C)(/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide?
The InChIKey is QAWLNAGRKAXDRM-FYJFLYSWSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,6-5-11(17)15-19)12(18)8-3-4-10(16)9(14)7-8/h3-7,12,16,18-19H,1-2H3,(H,15,17)/b6-5+/t12-/m0/s1.
What are the key properties of (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide?
(E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide has a molecular weight of 269.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxy-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 23778585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).