1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione

C16H19NO4 — CID 3371593

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(C)=C(C)C2=O)cc1OC
InChIInChI=1S/C16H19NO4/c1-10-11(2)16(19)17(15(10)18)8-7-12-5-6-13(20-3)14(9-12)21-4/h5-6,9H,7-8H2,1-4H3
InChIKeyRCIYSNZHZUMGPX-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 3371593) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID3371593
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(C)=C(C)C2=O)cc1OC
InChIInChI=1S/C16H19NO4/c1-10-11(2)16(19)17(15(10)18)8-7-12-5-6-13(20-3)14(9-12)21-4/h5-6,9H,7-8H2,1-4H3
InChIKeyRCIYSNZHZUMGPX-UHFFFAOYSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione (CID 3371593) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(C)=C(C)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is RCIYSNZHZUMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-11(2)16(19)17(15(10)18)8-7-12-5-6-13(20-3)14(9-12)21-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 289.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 3371593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).