(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide

C14H18FNO5 — CID 23749512

IUPAC(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
SMILESCO[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C14H18FNO5/c1-21-12(4-2-3-5-13(18)16-20)14(19)9-6-7-11(17)10(15)8-9/h3,5-8,12,14,17,19-20H,2,4H2,1H3,(H,16,18)/b5-3+/t12-,14-/m0/s1
InChIKeyFYBOOJFCNFJWGV-FLBZCCBISA-N
MW299.30 g/mol
LogP1.42
Rot. Bonds7

About (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide

(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide (PubChem CID 23749512) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide.

Molecular Properties

Compound Name(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
PubChem CID23749512
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
SMILESCO[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C14H18FNO5/c1-21-12(4-2-3-5-13(18)16-20)14(19)9-6-7-11(17)10(15)8-9/h3,5-8,12,14,17,19-20H,2,4H2,1H3,(H,16,18)/b5-3+/t12-,14-/m0/s1
InChIKeyFYBOOJFCNFJWGV-FLBZCCBISA-N
XLogP1.42
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide?
The IUPAC name of (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide (CID 23749512) is (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide.
What is the SMILES notation for (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide?
The canonical SMILES for (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide is CO[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide?
The InChIKey is FYBOOJFCNFJWGV-FLBZCCBISA-N. The full InChI is InChI=1S/C14H18FNO5/c1-21-12(4-2-3-5-13(18)16-20)14(19)9-6-7-11(17)10(15)8-9/h3,5-8,12,14,17,19-20H,2,4H2,1H3,(H,16,18)/b5-3+/t12-,14-/m0/s1.
What are the key properties of (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide?
(E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide has a molecular weight of 299.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide is sourced from PubChem (CID 23749512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).