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

C15H20FNO4 — CID 23749509

IUPAC(E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
SMILESCC(C)(CC/C=C/C(=O)NO)[C@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C15H20FNO4/c1-15(2,8-4-3-5-13(19)17-21)14(20)10-6-7-12(18)11(16)9-10/h3,5-7,9,14,18,20-21H,4,8H2,1-2H3,(H,17,19)/b5-3+/t14-/m1/s1
InChIKeyHXCFVHBVIDBVHG-LYKUJDHUSA-N
MW297.33 g/mol
LogP2.43
Rot. Bonds6

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

(E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide (PubChem CID 23749509) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide.

Molecular Properties

Compound Name(E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
PubChem CID23749509
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
SMILESCC(C)(CC/C=C/C(=O)NO)[C@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C15H20FNO4/c1-15(2,8-4-3-5-13(19)17-21)14(20)10-6-7-12(18)11(16)9-10/h3,5-7,9,14,18,20-21H,4,8H2,1-2H3,(H,17,19)/b5-3+/t14-/m1/s1
InChIKeyHXCFVHBVIDBVHG-LYKUJDHUSA-N
XLogP2.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.43
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,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
The IUPAC name of (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide (CID 23749509) is (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide.
What is the SMILES notation for (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
The canonical SMILES for (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide is CC(C)(CC/C=C/C(=O)NO)[C@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
The InChIKey is HXCFVHBVIDBVHG-LYKUJDHUSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,8-4-3-5-13(19)17-21)14(20)10-6-7-12(18)11(16)9-10/h3,5-7,9,14,18,20-21H,4,8H2,1-2H3,(H,17,19)/b5-3+/t14-/m1/s1.
What are the key properties of (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
(E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide has a molecular weight of 297.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide is sourced from PubChem (CID 23749509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).