[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate

C23H24Br2N2O7 — CID 23778751

About [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23778751) has the molecular formula C23H24Br2N2O7 and a molecular weight of 600.26 g/mol. Its IUPAC name is [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
• PubChem CID: 23778751
• Molecular Formula: C23H24Br2N2O7
• Molecular Weight: 600.26 g/mol
• Exact Mass: 598.00
• IUPAC Name: [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
• SMILES: CCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C23H24Br2N2O7/c1-2-33-18(10-6-7-11-19(28)27-32)21(16-12-15(24)13-17(25)20(16)29)34-23(31)26-22(30)14-8-4-3-5-9-14/h3-5,7-9,11-13,18,21,29,32H,2,6,10H2,1H3,(H,27,28)(H,26,30,31)/b11-7+/t18-,21-/m1/s1
• InChIKey: VQSBUIALUXPXQQ-YMEXETMUSA-N
• XLogP: 4.77
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.26
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23778751) is [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate is CCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O.

What is the InChIKey of [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate?

The InChIKey is VQSBUIALUXPXQQ-YMEXETMUSA-N. The full InChI is InChI=1S/C23H24Br2N2O7/c1-2-33-18(10-6-7-11-19(28)27-32)21(16-12-15(24)13-17(25)20(16)29)34-23(31)26-22(30)14-8-4-3-5-9-14/h3-5,7-9,11-13,18,21,29,32H,2,6,10H2,1H3,(H,27,28)(H,26,30,31)/b11-7+/t18-,21-/m1/s1.

What are the key properties of [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate?

[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 600.26 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23778751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).