3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione

C21H17NO4 — CID 2941535

IUPAC3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
SMILESCc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12
InChIInChI=1S/C21H17NO4/c1-13-9-20(24)26-18-12-16(7-8-17(13)18)22-19(23)11-15(21(22)25)10-14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3
InChIKeySXHLETXTEPUSIA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.22
Rot. Bonds3

About 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione

3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione (PubChem CID 2941535) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
PubChem CID2941535
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
SMILESCc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12
InChIInChI=1S/C21H17NO4/c1-13-9-20(24)26-18-12-16(7-8-17(13)18)22-19(23)11-15(21(22)25)10-14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3
InChIKeySXHLETXTEPUSIA-UHFFFAOYSA-N
XLogP3.22
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione (CID 2941535) is 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione is Cc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12.
What is the InChIKey of 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione?
The InChIKey is SXHLETXTEPUSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-13-9-20(24)26-18-12-16(7-8-17(13)18)22-19(23)11-15(21(22)25)10-14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3.
What are the key properties of 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione?
3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione has a molecular weight of 347.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2941535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).