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

C27H27NO6 — CID 91808249

IUPAC4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H27NO6/c1-27(2,3)25(31)22-23(19-7-4-5-8-21(19)34-16-14-29)28(26(32)24(22)30)18-12-10-17(11-13-18)20-9-6-15-33-20/h4-13,15,22-23,29H,14,16H2,1-3H3
InChIKeySKEXRBMITBEXBW-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.21
Rot. Bonds7

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

4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808249) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID91808249
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H27NO6/c1-27(2,3)25(31)22-23(19-7-4-5-8-21(19)34-16-14-29)28(26(32)24(22)30)18-12-10-17(11-13-18)20-9-6-15-33-20/h4-13,15,22-23,29H,14,16H2,1-3H3
InChIKeySKEXRBMITBEXBW-UHFFFAOYSA-N
XLogP4.21
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione (CID 91808249) is 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1ccccc1OCCO.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is SKEXRBMITBEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-27(2,3)25(31)22-23(19-7-4-5-8-21(19)34-16-14-29)28(26(32)24(22)30)18-12-10-17(11-13-18)20-9-6-15-33-20/h4-13,15,22-23,29H,14,16H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 461.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-5-[2-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).