[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate

C19H18N2O6 — CID 23976709

IUPAC[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESO=C(/C=C/C[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1)NO
InChIInChI=1S/C19H18N2O6/c22-15-11-9-13(10-12-15)16(7-4-8-17(23)21-26)27-19(25)20-18(24)14-5-2-1-3-6-14/h1-6,8-12,16,22,26H,7H2,(H,21,23)(H,20,24,25)/b8-4+/t16-/m0/s1
InChIKeyQMCWYSJWRWCLFL-YCOJEUHLSA-N
MW370.36 g/mol
LogP2.45
Rot. Bonds6

About [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23976709) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
PubChem CID23976709
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESO=C(/C=C/C[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1)NO
InChIInChI=1S/C19H18N2O6/c22-15-11-9-13(10-12-15)16(7-4-8-17(23)21-26)27-19(25)20-18(24)14-5-2-1-3-6-14/h1-6,8-12,16,22,26H,7H2,(H,21,23)(H,20,24,25)/b8-4+/t16-/m0/s1
InChIKeyQMCWYSJWRWCLFL-YCOJEUHLSA-N
XLogP2.45
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.45
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)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836400
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23892736
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
CID 23948638
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23836683
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836887
(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide
CID 23864545
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23948455
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23749831
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide
CID 173151272

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23976709) is [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate is O=C(/C=C/C[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)cc1)NO.
What is the InChIKey of [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate?
The InChIKey is QMCWYSJWRWCLFL-YCOJEUHLSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-15-11-9-13(10-12-15)16(7-4-8-17(23)21-26)27-19(25)20-18(24)14-5-2-1-3-6-14/h1-6,8-12,16,22,26H,7H2,(H,21,23)(H,20,24,25)/b8-4+/t16-/m0/s1.
What are the key properties of [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate?
[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 370.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23976709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).