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

C27H28N2O5 — CID 91808300

IUPAC4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H28N2O5/c1-27(2,3)25(32)22-23(20-6-4-5-7-21(20)34-15-14-30)29(26(33)24(22)31)19-10-8-17(9-11-19)18-12-13-28-16-18/h4-13,16,22-23,28,30H,14-15H2,1-3H3
InChIKeyLTYKDRVVAAFCCQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.94
Rot. Bonds7

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

4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808300) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808300
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO
InChIInChI=1S/C27H28N2O5/c1-27(2,3)25(32)22-23(20-6-4-5-7-21(20)34-15-14-30)29(26(33)24(22)31)19-10-8-17(9-11-19)18-12-13-28-16-18/h4-13,16,22-23,28,30H,14-15H2,1-3H3
InChIKeyLTYKDRVVAAFCCQ-UHFFFAOYSA-N
XLogP3.94
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808300) is 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)C1c1ccccc1OCCO.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is LTYKDRVVAAFCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-27(2,3)25(32)22-23(20-6-4-5-7-21(20)34-15-14-30)29(26(33)24(22)31)19-10-8-17(9-11-19)18-12-13-28-16-18/h4-13,16,22-23,28,30H,14-15H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).