[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C25H21BrN2O8 — CID 23920661

About [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23920661) has the molecular formula C25H21BrN2O8 and a molecular weight of 557.35 g/mol. Its IUPAC name is [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 23920661
• Molecular Formula: C25H21BrN2O8
• Molecular Weight: 557.35 g/mol
• Exact Mass: 556.05
• IUPAC Name: [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: O=C(/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(Br)ccc1O)NO
• InChI: InChI=1S/C25H21BrN2O8/c26-15-6-8-19(29)18(12-15)24(21(10-11-23(30)28-32)35-17-4-2-1-3-5-17)36-25(31)27-16-7-9-20-22(13-16)34-14-33-20/h1-13,21,24,29,32H,14H2,(H,27,31)(H,28,30)/b11-10+/t21-,24-/m0/s1
• InChIKey: BOYMTPRYARDEKP-DSQTUEOOSA-N
• XLogP: 4.68
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.35
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23920661) is [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

What is the SMILES notation for [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The canonical SMILES for [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is O=C(/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(Br)ccc1O)NO.

What is the InChIKey of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The InChIKey is BOYMTPRYARDEKP-DSQTUEOOSA-N. The full InChI is InChI=1S/C25H21BrN2O8/c26-15-6-8-19(29)18(12-15)24(21(10-11-23(30)28-32)35-17-4-2-1-3-5-17)36-25(31)27-16-7-9-20-22(13-16)34-14-33-20/h1-13,21,24,29,32H,14H2,(H,27,31)(H,28,30)/b11-10+/t21-,24-/m0/s1.

What are the key properties of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 557.35 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).