[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

C25H25FN2O5 — CID 23948583

About [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23948583) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
• PubChem CID: 23948583
• Molecular Formula: C25H25FN2O5
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.17
• IUPAC Name: [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
• SMILES: C[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c(F)c1
• InChI: InChI=1S/C25H25FN2O5/c1-16(7-2-5-12-23(30)28-32)24(18-13-14-22(29)20(26)15-18)33-25(31)27-21-11-6-9-17-8-3-4-10-19(17)21/h3-6,8-16,24,29,32H,2,7H2,1H3,(H,27,31)(H,28,30)/b12-5+/t16-,24+/m0/s1
• InChIKey: NZBDRVXBEZESJD-FGQICBFFSA-N
• XLogP: 5.45
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?

The IUPAC name of [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (CID 23948583) is [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

What is the SMILES notation for [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?

The canonical SMILES for [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is C[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c(F)c1.

What is the InChIKey of [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?

The InChIKey is NZBDRVXBEZESJD-FGQICBFFSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-16(7-2-5-12-23(30)28-32)24(18-13-14-22(29)20(26)15-18)33-25(31)27-21-11-6-9-17-8-3-4-10-19(17)21/h3-6,8-16,24,29,32H,2,7H2,1H3,(H,27,31)(H,28,30)/b12-5+/t16-,24+/m0/s1.

What are the key properties of [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?

[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 452.48 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23948583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).