1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione

C17H19NO3 — CID 107578080

IUPAC1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCCO)cc(N2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C17H19NO3/c1-12-8-13(6-4-5-7-19)10-14(9-12)18-15(20)11-17(2,3)16(18)21/h8-10,19H,5,7,11H2,1-3H3
InChIKeyQSQCMWUORSDBCC-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.02
Rot. Bonds2

About 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione

1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 107578080) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID107578080
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCCO)cc(N2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C17H19NO3/c1-12-8-13(6-4-5-7-19)10-14(9-12)18-15(20)11-17(2,3)16(18)21/h8-10,19H,5,7,11H2,1-3H3
InChIKeyQSQCMWUORSDBCC-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578046
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578114
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
1-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65297451
4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione
CID 107578138
3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107578053
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 107578132
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
2-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
CID 130744616
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 107578080) is 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione is Cc1cc(C#CCCO)cc(N2C(=O)CC(C)(C)C2=O)c1.
What is the InChIKey of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is QSQCMWUORSDBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-8-13(6-4-5-7-19)10-14(9-12)18-15(20)11-17(2,3)16(18)21/h8-10,19H,5,7,11H2,1-3H3.
What are the key properties of 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 285.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 107578080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).