[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate

C25H22N2O7 — CID 23892736

IUPAC[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
SMILESO=C(/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1)NO
InChIInChI=1S/C25H22N2O7/c28-19-13-11-17(12-14-19)23(34-25(31)26-24(30)18-7-3-1-4-8-18)21(15-16-22(29)27-32)33-20-9-5-2-6-10-20/h1-16,21,23,28,32H,(H,27,29)(H,26,30,31)/b16-15+/t21-,23-/m1/s1
InChIKeySNMTYBMCQXCWPH-AWZKISCTSA-N
MW462.46 g/mol
LogP3.51
Rot. Bonds8

About [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate

[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate (PubChem CID 23892736) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
PubChem CID23892736
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
SMILESO=C(/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1)NO
InChIInChI=1S/C25H22N2O7/c28-19-13-11-17(12-14-19)23(34-25(31)26-24(30)18-7-3-1-4-8-18)21(15-16-22(29)27-32)33-20-9-5-2-6-10-20/h1-16,21,23,28,32H,(H,27,29)(H,26,30,31)/b16-15+/t21-,23-/m1/s1
InChIKeySNMTYBMCQXCWPH-AWZKISCTSA-N
XLogP3.51
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23836683
[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23976709
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836887
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
CID 23836685
[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
CID 23864964
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23749936
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
CID 23749897
[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778737
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23948455
[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate (CID 23892736) is [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate is O=C(/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1)NO.
What is the InChIKey of [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate?
The InChIKey is SNMTYBMCQXCWPH-AWZKISCTSA-N. The full InChI is InChI=1S/C25H22N2O7/c28-19-13-11-17(12-14-19)23(34-25(31)26-24(30)18-7-3-1-4-8-18)21(15-16-22(29)27-32)33-20-9-5-2-6-10-20/h1-16,21,23,28,32H,(H,27,29)(H,26,30,31)/b16-15+/t21-,23-/m1/s1.
What are the key properties of [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate?
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate has a molecular weight of 462.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23892736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).