4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one

C21H30N2O2 — CID 135784136

IUPAC4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one
SMILESCCCCCCCC/N=C/C1=C(O)C(C)(C)N(c2ccccc2)C1=O
InChIInChI=1S/C21H30N2O2/c1-4-5-6-7-8-12-15-22-16-18-19(24)21(2,3)23(20(18)25)17-13-10-9-11-14-17/h9-11,13-14,16,24H,4-8,12,15H2,1-3H3/b22-16+
InChIKeyAPWOYFFMVYTLRB-CJLVFECKSA-N
MW342.48 g/mol
LogP5.06
Rot. Bonds9

About 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one

4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one (PubChem CID 135784136) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one.

Molecular Properties

Compound Name4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one
PubChem CID135784136
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one
SMILESCCCCCCCC/N=C/C1=C(O)C(C)(C)N(c2ccccc2)C1=O
InChIInChI=1S/C21H30N2O2/c1-4-5-6-7-8-12-15-22-16-18-19(24)21(2,3)23(20(18)25)17-13-10-9-11-14-17/h9-11,13-14,16,24H,4-8,12,15H2,1-3H3/b22-16+
InChIKeyAPWOYFFMVYTLRB-CJLVFECKSA-N
XLogP5.06
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-decyl-1-(4-phenylphenyl)methanimine
CID 86187503
N-decyl-1-[4-(decyliminomethyl)phenyl]methanimine
CID 101093995
5-benzylidene-2-pentylimino-3-phenylimidazolidin-4-one
CID 135454509
1-(pentyliminomethyl)naphthalen-2-ol
CID 137231972
4-(hexyliminomethyl)benzaldehyde
CID 87557780
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
N-hexyl-1-naphthalen-2-ylmethanimine
CID 10857572
N-hexyl-3-phenylbut-2-en-1-imine
CID 66742213
1-(4-methylphenyl)-N-nonylmethanimine
CID 525728
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
1-(4-fluorophenyl)-6-hydroxy-5-(octyliminomethyl)pyrimidine-2,4-dione
CID 3718900

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one?
The IUPAC name of 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one (CID 135784136) is 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one.
What is the SMILES notation for 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one?
The canonical SMILES for 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one is CCCCCCCC/N=C/C1=C(O)C(C)(C)N(c2ccccc2)C1=O.
What is the InChIKey of 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one?
The InChIKey is APWOYFFMVYTLRB-CJLVFECKSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-6-7-8-12-15-22-16-18-19(24)21(2,3)23(20(18)25)17-13-10-9-11-14-17/h9-11,13-14,16,24H,4-8,12,15H2,1-3H3/b22-16+.
What are the key properties of 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one?
4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one has a molecular weight of 342.48 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-dimethyl-3-(octyliminomethyl)-1-phenylpyrrol-2-one is sourced from PubChem (CID 135784136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).