[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate

C25H23FN2O6 — CID 23749897

IUPAC[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H](c2ccc(O)c(F)c2)[C@H](/C=C/C(=O)NO)Oc2ccccc2)cc1
InChIInChI=1S/C25H23FN2O6/c1-16-7-10-18(11-8-16)27-25(31)34-24(17-9-12-21(29)20(26)15-17)22(13-14-23(30)28-32)33-19-5-3-2-4-6-19/h2-15,22,24,29,32H,1H3,(H,27,31)(H,28,30)/b14-13+/t22-,24-/m0/s1
InChIKeyPDUUAVQDDJWWNL-OUUFLIKUSA-N
MW466.47 g/mol
LogP4.64
Rot. Bonds8

About [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate

[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate (PubChem CID 23749897) has the molecular formula C25H23FN2O6 and a molecular weight of 466.47 g/mol. Its IUPAC name is [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
PubChem CID23749897
Molecular FormulaC25H23FN2O6
Molecular Weight466.47 g/mol
Exact Mass466.15
IUPAC Name[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@@H](c2ccc(O)c(F)c2)[C@H](/C=C/C(=O)NO)Oc2ccccc2)cc1
InChIInChI=1S/C25H23FN2O6/c1-16-7-10-18(11-8-16)27-25(31)34-24(17-9-12-21(29)20(26)15-17)22(13-14-23(30)28-32)33-19-5-3-2-4-6-19/h2-15,22,24,29,32H,1H3,(H,27,31)(H,28,30)/b14-13+/t22-,24-/m0/s1
InChIKeyPDUUAVQDDJWWNL-OUUFLIKUSA-N
XLogP4.64
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807735
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778621
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
CID 23836685
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
CID 23864964

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate (CID 23749897) is [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)O[C@@H](c2ccc(O)c(F)c2)[C@H](/C=C/C(=O)NO)Oc2ccccc2)cc1.
What is the InChIKey of [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate?
The InChIKey is PDUUAVQDDJWWNL-OUUFLIKUSA-N. The full InChI is InChI=1S/C25H23FN2O6/c1-16-7-10-18(11-8-16)27-25(31)34-24(17-9-12-21(29)20(26)15-17)22(13-14-23(30)28-32)33-19-5-3-2-4-6-19/h2-15,22,24,29,32H,1H3,(H,27,31)(H,28,30)/b14-13+/t22-,24-/m0/s1.
What are the key properties of [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate?
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate has a molecular weight of 466.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23749897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).