1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione

C27H29N3O5 — CID 91808661

IUPAC1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1noc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3COC(C)C)cc2)n1
InChIInChI=1S/C27H29N3O5/c1-15(2)24(31)22-23(21-9-7-6-8-19(21)14-34-16(3)4)30(27(33)25(22)32)20-12-10-18(11-13-20)26-28-17(5)29-35-26/h6-13,15-16,22-23H,14H2,1-5H3
InChIKeyKFSJFGNSRGVBME-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.47
Rot. Bonds8

About 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione

1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808661) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808661
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1noc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3COC(C)C)cc2)n1
InChIInChI=1S/C27H29N3O5/c1-15(2)24(31)22-23(21-9-7-6-8-19(21)14-34-16(3)4)30(27(33)25(22)32)20-12-10-18(11-13-20)26-28-17(5)29-35-26/h6-13,15-16,22-23H,14H2,1-5H3
InChIKeyKFSJFGNSRGVBME-UHFFFAOYSA-N
XLogP4.47
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione (CID 91808661) is 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione is Cc1noc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3COC(C)C)cc2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is KFSJFGNSRGVBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-15(2)24(31)22-23(21-9-7-6-8-19(21)14-34-16(3)4)30(27(33)25(22)32)20-12-10-18(11-13-20)26-28-17(5)29-35-26/h6-13,15-16,22-23H,14H2,1-5H3.
What are the key properties of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione?
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 475.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-methylpropanoyl)-5-[2-(propan-2-yloxymethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).