2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one

C21H21N3O4 — CID 2865452

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ncc[nH]2)cc1OC
InChIInChI=1S/C21H21N3O4/c1-27-17-8-7-14(13-18(17)28-2)9-12-24-19(25)15-5-3-4-6-16(15)21(24,26)20-22-10-11-23-20/h3-8,10-11,13,26H,9,12H2,1-2H3,(H,22,23)
InChIKeyAZNHBOZMCYXGHN-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.32
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one

2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one (PubChem CID 2865452) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
PubChem CID2865452
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ncc[nH]2)cc1OC
InChIInChI=1S/C21H21N3O4/c1-27-17-8-7-14(13-18(17)28-2)9-12-24-19(25)15-5-3-4-6-16(15)21(24,26)20-22-10-11-23-20/h3-8,10-11,13,26H,9,12H2,1-2H3,(H,22,23)
InChIKeyAZNHBOZMCYXGHN-UHFFFAOYSA-N
XLogP2.32
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one (CID 2865452) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one is COc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ncc[nH]2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one?
The InChIKey is AZNHBOZMCYXGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-17-8-7-14(13-18(17)28-2)9-12-24-19(25)15-5-3-4-6-16(15)21(24,26)20-22-10-11-23-20/h3-8,10-11,13,26H,9,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one?
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one has a molecular weight of 379.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one is sourced from PubChem (CID 2865452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).