4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione

C26H26N2O6 — CID 91808309

IUPAC4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO
InChIInChI=1S/C26H26N2O6/c1-26(2,3)23(31)20-21(19-5-4-11-27-24(19)34-14-12-29)28(25(32)22(20)30)18-8-6-16(7-9-18)17-10-13-33-15-17/h4-11,13,15,20-21,29H,12,14H2,1-3H3
InChIKeyPTIQLLBJGHECCZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.60
Rot. Bonds7

About 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione (PubChem CID 91808309) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione
PubChem CID91808309
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO
InChIInChI=1S/C26H26N2O6/c1-26(2,3)23(31)20-21(19-5-4-11-27-24(19)34-14-12-29)28(25(32)22(20)30)18-8-6-16(7-9-18)17-10-13-33-15-17/h4-11,13,15,20-21,29H,12,14H2,1-3H3
InChIKeyPTIQLLBJGHECCZ-UHFFFAOYSA-N
XLogP3.60
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione (CID 91808309) is 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione?
The InChIKey is PTIQLLBJGHECCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-26(2,3)23(31)20-21(19-5-4-11-27-24(19)34-14-12-29)28(25(32)22(20)30)18-8-6-16(7-9-18)17-10-13-33-15-17/h4-11,13,15,20-21,29H,12,14H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione has a molecular weight of 462.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).