(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide

C15H19Br2NO4 — CID 23807565

IUPAC(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
SMILESCC(C)(CC/C=C/C(=O)NO)[C@@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H19Br2NO4/c1-15(2,6-4-3-5-12(19)18-22)14(21)10-7-9(16)8-11(17)13(10)20/h3,5,7-8,14,20-22H,4,6H2,1-2H3,(H,18,19)/b5-3+/t14-/m0/s1
InChIKeyTUXHHOTVJNAANE-KQIUPUNMSA-N
MW437.13 g/mol
LogP3.82
Rot. Bonds6

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

(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide (PubChem CID 23807565) has the molecular formula C15H19Br2NO4 and a molecular weight of 437.13 g/mol. Its IUPAC name is (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide.

Molecular Properties

Compound Name(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
PubChem CID23807565
Molecular FormulaC15H19Br2NO4
Molecular Weight437.13 g/mol
Exact Mass434.97
IUPAC Name(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
SMILESCC(C)(CC/C=C/C(=O)NO)[C@@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H19Br2NO4/c1-15(2,6-4-3-5-12(19)18-22)14(21)10-7-9(16)8-11(17)13(10)20/h3,5,7-8,14,20-22H,4,6H2,1-2H3,(H,18,19)/b5-3+/t14-/m0/s1
InChIKeyTUXHHOTVJNAANE-KQIUPUNMSA-N
XLogP3.82
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 53.82
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'}

Analyze (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
The IUPAC name of (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide (CID 23807565) is (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide.
What is the SMILES notation for (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
The canonical SMILES for (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide is CC(C)(CC/C=C/C(=O)NO)[C@@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
The InChIKey is TUXHHOTVJNAANE-KQIUPUNMSA-N. The full InChI is InChI=1S/C15H19Br2NO4/c1-15(2,6-4-3-5-12(19)18-22)14(21)10-7-9(16)8-11(17)13(10)20/h3,5,7-8,14,20-22H,4,6H2,1-2H3,(H,18,19)/b5-3+/t14-/m0/s1.
What are the key properties of (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide?
(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide has a molecular weight of 437.13 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide is sourced from PubChem (CID 23807565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).