(3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione

C17H21NO4 — CID 54705481

IUPAC(3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)CN(C(C)CC)C2=O)cc1
InChIInChI=1S/C17H21NO4/c1-4-11(3)18-10-14(19)15(17(18)21)16(20)12-6-8-13(9-7-12)22-5-2/h6-9,11,20H,4-5,10H2,1-3H3/b16-15-
InChIKeyOSQAARIXVQMJTK-NXVVXOECSA-N
MW303.36 g/mol
LogP2.56
Rot. Bonds5

About (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione

(3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione (PubChem CID 54705481) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione
PubChem CID54705481
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)CN(C(C)CC)C2=O)cc1
InChIInChI=1S/C17H21NO4/c1-4-11(3)18-10-14(19)15(17(18)21)16(20)12-6-8-13(9-7-12)22-5-2/h6-9,11,20H,4-5,10H2,1-3H3/b16-15-
InChIKeyOSQAARIXVQMJTK-NXVVXOECSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione (CID 54705481) is (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione is CCOc1ccc(/C(O)=C2\C(=O)CN(C(C)CC)C2=O)cc1.
What is the InChIKey of (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione?
The InChIKey is OSQAARIXVQMJTK-NXVVXOECSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-11(3)18-10-14(19)15(17(18)21)16(20)12-6-8-13(9-7-12)22-5-2/h6-9,11,20H,4-5,10H2,1-3H3/b16-15-.
What are the key properties of (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione?
(3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-butan-2-yl-3-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54705481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).