5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C28H30N2O5 — CID 45141871

IUPAC5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCCC(CCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H30N2O5/c1-3-5-20(6-4-2)25-24(26(32)21-9-7-18(17-31)8-10-21)27(33)28(34)30(25)22-13-11-19(12-14-22)23-15-16-35-29-23/h7-16,20,24-25,31H,3-6,17H2,1-2H3
InChIKeyQKKGAZVBGRKGPO-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.83
Rot. Bonds10

About 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 45141871) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID45141871
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCCC(CCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H30N2O5/c1-3-5-20(6-4-2)25-24(26(32)21-9-7-18(17-31)8-10-21)27(33)28(34)30(25)22-13-11-19(12-14-22)23-15-16-35-29-23/h7-16,20,24-25,31H,3-6,17H2,1-2H3
InChIKeyQKKGAZVBGRKGPO-UHFFFAOYSA-N
XLogP4.83
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.83
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-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 45141871) is 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is CCCC(CCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is QKKGAZVBGRKGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-5-20(6-4-2)25-24(26(32)21-9-7-18(17-31)8-10-21)27(33)28(34)30(25)22-13-11-19(12-14-22)23-15-16-35-29-23/h7-16,20,24-25,31H,3-6,17H2,1-2H3.
What are the key properties of 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 474.56 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 45141871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).