(5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C23H21N3O4 — CID 70860372

About (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 70860372) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 70860372
• Molecular Formula: C23H21N3O4
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.15
• IUPAC Name: (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C)c3C)NC(=O)NC1=O)C2
• InChI: InChI=1S/C23H21N3O4/c1-14-5-4-6-16(15(14)2)9-10-23(21(28)24-22(29)25-23)13-26-12-17-7-8-18(30-3)11-19(17)20(26)27/h4-8,11H,12-13H2,1-3H3,(H2,24,25,28,29)/t23-/m1/s1
• InChIKey: ZYMGPWRHHFHZCS-HSZRJFAPSA-N
• XLogP: 1.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 70860372) is (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C)c3C)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is ZYMGPWRHHFHZCS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-5-4-6-16(15(14)2)9-10-23(21(28)24-22(29)25-23)13-26-12-17-7-8-18(30-3)11-19(17)20(26)27/h4-8,11H,12-13H2,1-3H3,(H2,24,25,28,29)/t23-/m1/s1.

What are the key properties of (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 403.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2,3-dimethylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70860372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).