2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione

C18H17NO3 — CID 71494022

IUPAC2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione
SMILESCc1ccc(C)c(C(O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H17NO3/c1-11-7-8-12(2)15(9-11)16(20)10-19-17(21)13-5-3-4-6-14(13)18(19)22/h3-9,16,20H,10H2,1-2H3
InChIKeyNNIORPAQMFAVDZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.63
Rot. Bonds3

About 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione

2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione (PubChem CID 71494022) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione
PubChem CID71494022
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione
SMILESCc1ccc(C)c(C(O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H17NO3/c1-11-7-8-12(2)15(9-11)16(20)10-19-17(21)13-5-3-4-6-14(13)18(19)22/h3-9,16,20H,10H2,1-2H3
InChIKeyNNIORPAQMFAVDZ-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropyl)-5-methylisoindole-1,3-dione
CID 61208292
2-[2-(2-fluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 42946404
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
CID 113492803
2-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 91136158
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 110885169
1-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-3-methylimidazol-2-one
CID 80583254
2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 14536961
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-hydroxy-3-[(2-methoxy-5-methylphenyl)methyl-methylamino]propyl]isoindole-1,3-dione
CID 42944047
2-[2-(4-aminophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 43461566
3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione (CID 71494022) is 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione is Cc1ccc(C)c(C(O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione?
The InChIKey is NNIORPAQMFAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-7-8-12(2)15(9-11)16(20)10-19-17(21)13-5-3-4-6-14(13)18(19)22/h3-9,16,20H,10H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione?
2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione has a molecular weight of 295.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 71494022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).