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

C23H19N3O5 — CID 52944923

IUPAC(5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19N3O5/c1-14(27)16-5-3-15(4-6-16)9-10-23(21(29)24-22(30)25-23)13-26-12-17-7-8-18(31-2)11-19(17)20(26)28/h3-8,11H,12-13H2,1-2H3,(H2,24,25,29,30)/t23-/m1/s1
InChIKeyWJCXDUFRUQUBIL-HSZRJFAPSA-N
MW417.42 g/mol
LogP1.48
Rot. Bonds4

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

(5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 52944923) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID52944923
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name(5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19N3O5/c1-14(27)16-5-3-15(4-6-16)9-10-23(21(29)24-22(30)25-23)13-26-12-17-7-8-18(31-2)11-19(17)20(26)28/h3-8,11H,12-13H2,1-2H3,(H2,24,25,29,30)/t23-/m1/s1
InChIKeyWJCXDUFRUQUBIL-HSZRJFAPSA-N
XLogP1.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 52944923) is (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(4-acetylphenyl)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#Cc3ccc(C(C)=O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is WJCXDUFRUQUBIL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14(27)16-5-3-15(4-6-16)9-10-23(21(29)24-22(30)25-23)13-26-12-17-7-8-18(31-2)11-19(17)20(26)28/h3-8,11H,12-13H2,1-2H3,(H2,24,25,29,30)/t23-/m1/s1.
What are the key properties of (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 417.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(4-acetylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52944923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).