[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate

C19H19BrN2O5 — CID 23976548

IUPAC[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@H](C/C=C/C(=O)NO)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C19H19BrN2O5/c1-12-5-8-14(9-6-12)21-19(25)27-17(3-2-4-18(24)22-26)15-11-13(20)7-10-16(15)23/h2,4-11,17,23,26H,3H2,1H3,(H,21,25)(H,22,24)/b4-2+/t17-/m1/s1
InChIKeyLQEHWGWBBLPFLA-NKEDHYFDSA-N
MW435.27 g/mol
LogP4.20
Rot. Bonds6

About [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate

[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate (PubChem CID 23976548) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
PubChem CID23976548
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)O[C@H](C/C=C/C(=O)NO)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C19H19BrN2O5/c1-12-5-8-14(9-6-12)21-19(25)27-17(3-2-4-18(24)22-26)15-11-13(20)7-10-16(15)23/h2,4-11,17,23,26H,3H2,1H3,(H,21,25)(H,22,24)/b4-2+/t17-/m1/s1
InChIKeyLQEHWGWBBLPFLA-NKEDHYFDSA-N
XLogP4.20
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.20
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)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976552
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
CID 23948638
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23778839
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
[(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892607
[(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836400
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxyhept-2-enamide
CID 23864522
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23892688
[(E,1S,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778799

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate (CID 23976548) is [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)O[C@H](C/C=C/C(=O)NO)c2cc(Br)ccc2O)cc1.
What is the InChIKey of [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?
The InChIKey is LQEHWGWBBLPFLA-NKEDHYFDSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-12-5-8-14(9-6-12)21-19(25)27-17(3-2-4-18(24)22-26)15-11-13(20)7-10-16(15)23/h2,4-11,17,23,26H,3H2,1H3,(H,21,25)(H,22,24)/b4-2+/t17-/m1/s1.
What are the key properties of [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?
[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate has a molecular weight of 435.27 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23976548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).