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

C14H18FNO4 — CID 23807581

IUPAC(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
SMILESC[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C14H18FNO4/c1-9(4-2-3-5-13(18)16-20)14(19)10-6-7-12(17)11(15)8-10/h3,5-9,14,17,19-20H,2,4H2,1H3,(H,16,18)/b5-3+/t9-,14+/m0/s1
InChIKeyMFLYTTKGEHOXPC-LWUDRRPFSA-N
MW283.30 g/mol
LogP2.04
Rot. Bonds6

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

(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide (PubChem CID 23807581) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide.

Molecular Properties

Compound Name(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
PubChem CID23807581
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
SMILESC[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C14H18FNO4/c1-9(4-2-3-5-13(18)16-20)14(19)10-6-7-12(17)11(15)8-10/h3,5-9,14,17,19-20H,2,4H2,1H3,(H,16,18)/b5-3+/t9-,14+/m0/s1
InChIKeyMFLYTTKGEHOXPC-LWUDRRPFSA-N
XLogP2.04
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.04
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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Related Compounds

(E,6R,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23836257
(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
CID 23976287
(E,5S)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxypent-2-enamide
CID 23920385
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23976320
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23892676
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
CID 23892658
(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid
CID 23807577
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23892688
[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836572

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide?
The IUPAC name of (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide (CID 23807581) is (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide.
What is the SMILES notation for (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide?
The canonical SMILES for (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide is C[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide?
The InChIKey is MFLYTTKGEHOXPC-LWUDRRPFSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-9(4-2-3-5-13(18)16-20)14(19)10-6-7-12(17)11(15)8-10/h3,5-9,14,17,19-20H,2,4H2,1H3,(H,16,18)/b5-3+/t9-,14+/m0/s1.
What are the key properties of (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide?
(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide has a molecular weight of 283.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide is sourced from PubChem (CID 23807581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).