1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

C25H30N2O4 — CID 110579209

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110579209) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
• PubChem CID: 110579209
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
• SMILES: Cc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)cc3C)=C(N(C)CCO)C2=O)c1
• InChI: InChI=1S/C25H30N2O4/c1-16-6-7-21(19(4)13-16)22-23(26(5)8-10-28)25(30)27(24(22)29)9-11-31-20-14-17(2)12-18(3)15-20/h6-7,12-15,28H,8-11H2,1-5H3
• InChIKey: UUVIHSYAEMPXGX-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?

The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110579209) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is Cc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)cc3C)=C(N(C)CCO)C2=O)c1.

What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?

The InChIKey is UUVIHSYAEMPXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-6-7-21(19(4)13-16)22-23(26(5)8-10-28)25(30)27(24(22)29)9-11-31-20-14-17(2)12-18(3)15-20/h6-7,12-15,28H,8-11H2,1-5H3.

What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110579209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).