5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one

C25H25BrN2O2 — CID 58043431

IUPAC5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C2CCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN2O2/c1-17-5-2-3-8-22(17)23(18-9-12-20(26)13-10-18)15-24(27-30)19-11-14-25(29)28(16-19)21-6-4-7-21/h2-3,5,8-14,16,21,23,30H,4,6-7,15H2,1H3/b27-24-
InChIKeyAKEHXNKNUVYOEJ-PNHLSOANSA-N
MW465.39 g/mol
LogP6.04
Rot. Bonds6

About 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one

5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one (PubChem CID 58043431) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
PubChem CID58043431
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C2CCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN2O2/c1-17-5-2-3-8-22(17)23(18-9-12-20(26)13-10-18)15-24(27-30)19-11-14-25(29)28(16-19)21-6-4-7-21/h2-3,5,8-14,16,21,23,30H,4,6-7,15H2,1H3/b27-24-
InChIKeyAKEHXNKNUVYOEJ-PNHLSOANSA-N
XLogP6.04
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283
5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
CID 173006381
N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
5-[3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 66669168
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 58043529
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
N-[3-(4-bromophenyl)-1-(2,5-dichlorophenyl)-3-(2-methylphenyl)propylidene]hydroxylamine
CID 76671396
N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
CID 78110471

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one?
The IUPAC name of 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one (CID 58043431) is 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one.
What is the SMILES notation for 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one?
The canonical SMILES for 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one is Cc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C2CCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one?
The InChIKey is AKEHXNKNUVYOEJ-PNHLSOANSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-17-5-2-3-8-22(17)23(18-9-12-20(26)13-10-18)15-24(27-30)19-11-14-25(29)28(16-19)21-6-4-7-21/h2-3,5,8-14,16,21,23,30H,4,6-7,15H2,1H3/b27-24-.
What are the key properties of 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one?
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one has a molecular weight of 465.39 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one is sourced from PubChem (CID 58043431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).