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

C23H21FN2O5 — CID 23778973

IUPAC[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
SMILESC[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c(F)c1
InChIInChI=1S/C23H21FN2O5/c1-14(9-12-21(28)26-30)22(16-10-11-20(27)18(24)13-16)31-23(29)25-19-8-4-6-15-5-2-3-7-17(15)19/h2-14,22,27,30H,1H3,(H,25,29)(H,26,28)/b12-9+/t14-,22+/m0/s1
InChIKeyNCHZBWUQLFEXSV-OHIKAGRESA-N
MW424.43 g/mol
LogP4.67
Rot. Bonds6

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

[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23778973) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
PubChem CID23778973
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
SMILESC[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c(F)c1
InChIInChI=1S/C23H21FN2O5/c1-14(9-12-21(28)26-30)22(16-10-11-20(27)18(24)13-16)31-23(29)25-19-8-4-6-15-5-2-3-7-17(15)19/h2-14,22,27,30H,1H3,(H,25,29)(H,26,28)/b12-9+/t14-,22+/m0/s1
InChIKeyNCHZBWUQLFEXSV-OHIKAGRESA-N
XLogP4.67
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
CID 23749897
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23778807
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23749936
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23892722
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23976759

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate (CID 23778973) is [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate is C[C@@H](/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)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate?
The InChIKey is NCHZBWUQLFEXSV-OHIKAGRESA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-14(9-12-21(28)26-30)22(16-10-11-20(27)18(24)13-16)31-23(29)25-19-8-4-6-15-5-2-3-7-17(15)19/h2-14,22,27,30H,1H3,(H,25,29)(H,26,28)/b12-9+/t14-,22+/m0/s1.
What are the key properties of [(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate?
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 424.43 g/mol, XLogP of 4.67, 6 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)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23778973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).