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

C28H29NO6 — CID 91808509

IUPAC5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)o1
InChIInChI=1S/C28H29NO6/c1-17(2)16-22(31)25-26(21-6-4-5-7-24(21)34-15-14-30)29(28(33)27(25)32)20-11-9-19(10-12-20)23-13-8-18(3)35-23/h4-13,17,25-26,30H,14-16H2,1-3H3
InChIKeyAYOWMFKCJUYFKH-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.51
Rot. Bonds9

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

5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808509) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808509
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)o1
InChIInChI=1S/C28H29NO6/c1-17(2)16-22(31)25-26(21-6-4-5-7-24(21)34-15-14-30)29(28(33)27(25)32)20-11-9-19(10-12-20)23-13-8-18(3)35-23/h4-13,17,25-26,30H,14-16H2,1-3H3
InChIKeyAYOWMFKCJUYFKH-UHFFFAOYSA-N
XLogP4.51
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.51
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 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione (CID 91808509) is 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)o1.
What is the InChIKey of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is AYOWMFKCJUYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-17(2)16-22(31)25-26(21-6-4-5-7-24(21)34-15-14-30)29(28(33)27(25)32)20-11-9-19(10-12-20)23-13-8-18(3)35-23/h4-13,17,25-26,30H,14-16H2,1-3H3.
What are the key properties of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione?
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 475.54 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).