2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione

C21H23NO5 — CID 141117216

IUPAC2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
SMILESCCOc1cc(C(CC(C)O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C21H23NO5/c1-4-27-19-12-14(9-10-18(19)26-3)17(11-13(2)23)22-20(24)15-7-5-6-8-16(15)21(22)25/h5-10,12-13,17,23H,4,11H2,1-3H3
InChIKeyAIFYGXLVOOVOFQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.20
Rot. Bonds7

About 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione

2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione (PubChem CID 141117216) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
PubChem CID141117216
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
SMILESCCOc1cc(C(CC(C)O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C21H23NO5/c1-4-27-19-12-14(9-10-18(19)26-3)17(11-13(2)23)22-20(24)15-7-5-6-8-16(15)21(22)25/h5-10,12-13,17,23H,4,11H2,1-3H3
InChIKeyAIFYGXLVOOVOFQ-UHFFFAOYSA-N
XLogP3.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione 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

2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol
CID 142801432

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione (CID 141117216) is 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione is CCOc1cc(C(CC(C)O)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione?
The InChIKey is AIFYGXLVOOVOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-27-19-12-14(9-10-18(19)26-3)17(11-13(2)23)22-20(24)15-7-5-6-8-16(15)21(22)25/h5-10,12-13,17,23H,4,11H2,1-3H3.
What are the key properties of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione?
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 369.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 141117216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).