5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione

C27H28N2O6 — CID 91808471

IUPAC5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)on1
InChIInChI=1S/C27H28N2O6/c1-16(2)14-21(31)24-25(20-6-4-5-7-22(20)34-13-12-30)29(27(33)26(24)32)19-10-8-18(9-11-19)23-15-17(3)28-35-23/h4-11,15-16,24-25,30H,12-14H2,1-3H3
InChIKeyCPDCUEDAFHIEAT-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.91
Rot. Bonds9

About 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione

5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808471) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808471
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)on1
InChIInChI=1S/C27H28N2O6/c1-16(2)14-21(31)24-25(20-6-4-5-7-22(20)34-13-12-30)29(27(33)26(24)32)19-10-8-18(9-11-19)23-15-17(3)28-35-23/h4-11,15-16,24-25,30H,12-14H2,1-3H3
InChIKeyCPDCUEDAFHIEAT-UHFFFAOYSA-N
XLogP3.91
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione 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 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione (CID 91808471) is 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione is Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)on1.
What is the InChIKey of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is CPDCUEDAFHIEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16(2)14-21(31)24-25(20-6-4-5-7-22(20)34-13-12-30)29(27(33)26(24)32)19-10-8-18(9-11-19)23-15-17(3)28-35-23/h4-11,15-16,24-25,30H,12-14H2,1-3H3.
What are the key properties of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 476.53 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).