3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione

C14H15NO3 — CID 77040358

IUPAC3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCC(C)Oc1cccc(C=C2CC(=O)NC2=O)c1
InChIInChI=1S/C14H15NO3/c1-9(2)18-12-5-3-4-10(7-12)6-11-8-13(16)15-14(11)17/h3-7,9H,8H2,1-2H3,(H,15,16,17)
InChIKeyKOZPXBKBHUGPGI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds3

About 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione

3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 77040358) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID77040358
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCC(C)Oc1cccc(C=C2CC(=O)NC2=O)c1
InChIInChI=1S/C14H15NO3/c1-9(2)18-12-5-3-4-10(7-12)6-11-8-13(16)15-14(11)17/h3-7,9H,8H2,1-2H3,(H,15,16,17)
InChIKeyKOZPXBKBHUGPGI-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 77040358) is 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione is CC(C)Oc1cccc(C=C2CC(=O)NC2=O)c1.
What is the InChIKey of 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is KOZPXBKBHUGPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(2)18-12-5-3-4-10(7-12)6-11-8-13(16)15-14(11)17/h3-7,9H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione?
3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 245.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77040358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).