[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate

C26H25BrN2O6 — CID 23749957

About [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23749957) has the molecular formula C26H25BrN2O6 and a molecular weight of 541.40 g/mol. Its IUPAC name is [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23749957
• Molecular Formula: C26H25BrN2O6
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.09
• IUPAC Name: [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
• SMILES: O=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1)NO
• InChI: InChI=1S/C26H25BrN2O6/c27-19-12-14-20(15-13-19)28-26(32)35-25(18-10-16-21(30)17-11-18)23(8-4-5-9-24(31)29-33)34-22-6-2-1-3-7-22/h1-3,5-7,9-17,23,25,30,33H,4,8H2,(H,28,32)(H,29,31)/b9-5+/t23-,25-/m0/s1
• InChIKey: MYAMKYHQRLFDJZ-AYSVDFJMSA-N
• XLogP: 5.73
• 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	541.40
LogP ≤ 5	5.73
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,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate (CID 23749957) is [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate is O=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1)NO.

What is the InChIKey of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is MYAMKYHQRLFDJZ-AYSVDFJMSA-N. The full InChI is InChI=1S/C26H25BrN2O6/c27-19-12-14-20(15-13-19)28-26(32)35-25(18-10-16-21(30)17-11-18)23(8-4-5-9-24(31)29-33)34-22-6-2-1-3-7-22/h1-3,5-7,9-17,23,25,30,33H,4,8H2,(H,28,32)(H,29,31)/b9-5+/t23-,25-/m0/s1.

What are the key properties of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?

[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 541.40 g/mol, XLogP of 5.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23749957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).