[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

C22H25BrN2O6 — CID 23948855

IUPAC[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
SMILESCC(C)(/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H25BrN2O6/c1-22(2,12-11-19(27)25-29)20(15-3-9-18(10-4-15)30-14-13-26)31-21(28)24-17-7-5-16(23)6-8-17/h3-12,20,26,29H,13-14H2,1-2H3,(H,24,28)(H,25,27)/b12-11+/t20-/m1/s1
InChIKeyQSLWLIRUTYWIED-YVNCXZRQSA-N
MW493.35 g/mol
LogP4.20
Rot. Bonds9

About [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23948855) has the molecular formula C22H25BrN2O6 and a molecular weight of 493.35 g/mol. Its IUPAC name is [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
PubChem CID23948855
Molecular FormulaC22H25BrN2O6
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
SMILESCC(C)(/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H25BrN2O6/c1-22(2,12-11-19(27)25-29)20(15-3-9-18(10-4-15)30-14-13-26)31-21(28)24-17-7-5-16(23)6-8-17/h3-12,20,26,29H,13-14H2,1-2H3,(H,24,28)(H,25,27)/b12-11+/t20-/m1/s1
InChIKeyQSLWLIRUTYWIED-YVNCXZRQSA-N
XLogP4.20
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.20
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)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23808125
[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892998
[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23808284
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
CID 23818160
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
CID 23865109
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23893070
[(1S,2R,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874731
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23948855) is [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is CC(C)(/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is QSLWLIRUTYWIED-YVNCXZRQSA-N. The full InChI is InChI=1S/C22H25BrN2O6/c1-22(2,12-11-19(27)25-29)20(15-3-9-18(10-4-15)30-14-13-26)31-21(28)24-17-7-5-16(23)6-8-17/h3-12,20,26,29H,13-14H2,1-2H3,(H,24,28)(H,25,27)/b12-11+/t20-/m1/s1.
What are the key properties of [(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 493.35 g/mol, XLogP of 4.20, 9 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-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23948855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).