[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

C22H24BrFN2O5 — CID 23892688

IUPAC[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESCC(C)(CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C22H24BrFN2O5/c1-22(2,12-4-3-5-19(28)26-30)20(14-6-11-18(27)17(24)13-14)31-21(29)25-16-9-7-15(23)8-10-16/h3,5-11,13,20,27,30H,4,12H2,1-2H3,(H,25,29)(H,26,28)/b5-3+/t20-/m0/s1
InChIKeySUJYSZCXTNIHSG-GECPCNCSSA-N
MW495.35 g/mol
LogP5.45
Rot. Bonds8

About [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23892688) has the molecular formula C22H24BrFN2O5 and a molecular weight of 495.35 g/mol. Its IUPAC name is [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
PubChem CID23892688
Molecular FormulaC22H24BrFN2O5
Molecular Weight495.35 g/mol
Exact Mass494.09
IUPAC Name[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESCC(C)(CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C22H24BrFN2O5/c1-22(2,12-4-3-5-19(28)26-30)20(14-6-11-18(27)17(24)13-14)31-21(29)25-16-9-7-15(23)8-10-16/h3,5-11,13,20,27,30H,4,12H2,1-2H3,(H,25,29)(H,26,28)/b5-3+/t20-/m0/s1
InChIKeySUJYSZCXTNIHSG-GECPCNCSSA-N
XLogP5.45
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (CID 23892688) is [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is CC(C)(CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c(F)c1.
What is the InChIKey of [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is SUJYSZCXTNIHSG-GECPCNCSSA-N. The full InChI is InChI=1S/C22H24BrFN2O5/c1-22(2,12-4-3-5-19(28)26-30)20(14-6-11-18(27)17(24)13-14)31-21(29)25-16-9-7-15(23)8-10-16/h3,5-11,13,20,27,30H,4,12H2,1-2H3,(H,25,29)(H,26,28)/b5-3+/t20-/m0/s1.
What are the key properties of [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 495.35 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23892688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).