(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide

C15H19Br2NO5 — CID 23836235

IUPAC(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide
SMILESCCO[C@H](CC/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H19Br2NO5/c1-2-23-12(5-3-4-6-13(19)18-22)15(21)10-7-9(16)8-11(17)14(10)20/h4,6-8,12,15,20-22H,2-3,5H2,1H3,(H,18,19)/b6-4+/t12-,15-/m1/s1
InChIKeyBLMJCPWSPYYLIZ-YABQJVKDSA-N
MW453.13 g/mol
LogP3.20
Rot. Bonds8

About (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide

(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide (PubChem CID 23836235) has the molecular formula C15H19Br2NO5 and a molecular weight of 453.13 g/mol. Its IUPAC name is (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide.

Molecular Properties

Compound Name(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide
PubChem CID23836235
Molecular FormulaC15H19Br2NO5
Molecular Weight453.13 g/mol
Exact Mass450.96
IUPAC Name(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide
SMILESCCO[C@H](CC/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H19Br2NO5/c1-2-23-12(5-3-4-6-13(19)18-22)15(21)10-7-9(16)8-11(17)14(10)20/h4,6-8,12,15,20-22H,2-3,5H2,1H3,(H,18,19)/b6-4+/t12-,15-/m1/s1
InChIKeyBLMJCPWSPYYLIZ-YABQJVKDSA-N
XLogP3.20
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.13
LogP ≤ 53.20
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,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide?
The IUPAC name of (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide (CID 23836235) is (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide.
What is the SMILES notation for (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide?
The canonical SMILES for (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide is CCO[C@H](CC/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide?
The InChIKey is BLMJCPWSPYYLIZ-YABQJVKDSA-N. The full InChI is InChI=1S/C15H19Br2NO5/c1-2-23-12(5-3-4-6-13(19)18-22)15(21)10-7-9(16)8-11(17)14(10)20/h4,6-8,12,15,20-22H,2-3,5H2,1H3,(H,18,19)/b6-4+/t12-,15-/m1/s1.
What are the key properties of (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide?
(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide has a molecular weight of 453.13 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide is sourced from PubChem (CID 23836235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).