4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione

C29H30N2O3 — CID 123922297

IUPAC4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCC(CC)Cc1ccc(C(=O)C2C(=O)C(=O)N(c3ncccc3C)C2c2ccccc2)cc1
InChIInChI=1S/C29H30N2O3/c1-4-20(5-2)18-21-13-15-23(16-14-21)26(32)24-25(22-11-7-6-8-12-22)31(29(34)27(24)33)28-19(3)10-9-17-30-28/h6-17,20,24-25H,4-5,18H2,1-3H3
InChIKeyWCVRQBJISAIBSA-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.52
Rot. Bonds8

About 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione

4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 123922297) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID123922297
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCC(CC)Cc1ccc(C(=O)C2C(=O)C(=O)N(c3ncccc3C)C2c2ccccc2)cc1
InChIInChI=1S/C29H30N2O3/c1-4-20(5-2)18-21-13-15-23(16-14-21)26(32)24-25(22-11-7-6-8-12-22)31(29(34)27(24)33)28-19(3)10-9-17-30-28/h6-17,20,24-25H,4-5,18H2,1-3H3
InChIKeyWCVRQBJISAIBSA-UHFFFAOYSA-N
XLogP5.52
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione (CID 123922297) is 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione is CCC(CC)Cc1ccc(C(=O)C2C(=O)C(=O)N(c3ncccc3C)C2c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is WCVRQBJISAIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-4-20(5-2)18-21-13-15-23(16-14-21)26(32)24-25(22-11-7-6-8-12-22)31(29(34)27(24)33)28-19(3)10-9-17-30-28/h6-17,20,24-25H,4-5,18H2,1-3H3.
What are the key properties of 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione?
4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 454.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylbutyl)benzoyl]-1-(3-methyl-2-pyridinyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 123922297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).