(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide

C13H16BrNO4 — CID 23864522

IUPAC(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide
SMILESO=C(/C=C/CCC[C@H](O)c1cc(Br)ccc1O)NO
InChIInChI=1S/C13H16BrNO4/c14-9-6-7-12(17)10(8-9)11(16)4-2-1-3-5-13(18)15-19/h3,5-8,11,16-17,19H,1-2,4H2,(H,15,18)/b5-3+/t11-/m0/s1
InChIKeyDVNSHUTVZIWSBX-TZNOJPMFSA-N
MW330.18 g/mol
LogP2.42
Rot. Bonds6

About (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide

(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide (PubChem CID 23864522) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide.

Molecular Properties

Compound Name(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide
PubChem CID23864522
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide
SMILESO=C(/C=C/CCC[C@H](O)c1cc(Br)ccc1O)NO
InChIInChI=1S/C13H16BrNO4/c14-9-6-7-12(17)10(8-9)11(16)4-2-1-3-5-13(18)15-19/h3,5-8,11,16-17,19H,1-2,4H2,(H,15,18)/b5-3+/t11-/m0/s1
InChIKeyDVNSHUTVZIWSBX-TZNOJPMFSA-N
XLogP2.42
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide
CID 23864545
3-(5-bromo-2-hydroxyphenyl)-N,3-dihydroxypropanamide
CID 71721725
[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23976548
(E,5S)-5-(3-fluoro-4-hydroxyphenyl)-N,5-dihydroxypent-2-enamide
CID 23920385
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23778807
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
(E,6R,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23836257
(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23807581
1-(2,4-dibromophenyl)hex-5-en-1-ol
CID 107947534
N,N'-dihydroxyocta-2,6-dienediamide
CID 53435565

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide?
The IUPAC name of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide (CID 23864522) is (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide.
What is the SMILES notation for (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide?
The canonical SMILES for (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide is O=C(/C=C/CCC[C@H](O)c1cc(Br)ccc1O)NO.
What is the InChIKey of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide?
The InChIKey is DVNSHUTVZIWSBX-TZNOJPMFSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-9-6-7-12(17)10(8-9)11(16)4-2-1-3-5-13(18)15-19/h3,5-8,11,16-17,19H,1-2,4H2,(H,15,18)/b5-3+/t11-/m0/s1.
What are the key properties of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide?
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide has a molecular weight of 330.18 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide is sourced from PubChem (CID 23864522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).