[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

C26H27BrN2O6 — CID 23778807

About [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23778807) has the molecular formula C26H27BrN2O6 and a molecular weight of 543.41 g/mol. Its IUPAC name is [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
• PubChem CID: 23778807
• Molecular Formula: C26H27BrN2O6
• Molecular Weight: 543.41 g/mol
• Exact Mass: 542.11
• IUPAC Name: [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
• SMILES: CCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1cccc2ccccc12)c1cc(Br)ccc1O
• InChI: InChI=1S/C26H27BrN2O6/c1-2-34-23(12-5-6-13-24(31)29-33)25(20-16-18(27)14-15-22(20)30)35-26(32)28-21-11-7-9-17-8-3-4-10-19(17)21/h3-4,6-11,13-16,23,25,30,33H,2,5,12H2,1H3,(H,28,32)(H,29,31)/b13-6+/t23-,25-/m1/s1
• InChIKey: RIDOBXQOHOVGJH-JNOKTRBPSA-N
• XLogP: 5.84
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?

The IUPAC name of [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (CID 23778807) is [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

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

The canonical SMILES for [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is CCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1cccc2ccccc12)c1cc(Br)ccc1O.

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

The InChIKey is RIDOBXQOHOVGJH-JNOKTRBPSA-N. The full InChI is InChI=1S/C26H27BrN2O6/c1-2-34-23(12-5-6-13-24(31)29-33)25(20-16-18(27)14-15-22(20)30)35-26(32)28-21-11-7-9-17-8-3-4-10-19(17)21/h3-4,6-11,13-16,23,25,30,33H,2,5,12H2,1H3,(H,28,32)(H,29,31)/b13-6+/t23-,25-/m1/s1.

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

[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 543.41 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23778807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).