(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione

C23H19NO4 — CID 41130874

IUPAC(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C/C(=C\C3=Cc4ccccc4O[C@H]3C)C2=O)cc1
InChIInChI=1S/C23H19NO4/c1-14(25)16-7-9-20(10-8-16)24-22(26)13-19(23(24)27)12-18-11-17-5-3-4-6-21(17)28-15(18)2/h3-12,15H,13H2,1-2H3/b19-12+/t15-/m0/s1
InChIKeyACBWFVMQJLTADQ-UZUMKDMXSA-N
MW373.41 g/mol
LogP3.94
Rot. Bonds3

About (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 41130874) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID41130874
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C/C(=C\C3=Cc4ccccc4O[C@H]3C)C2=O)cc1
InChIInChI=1S/C23H19NO4/c1-14(25)16-7-9-20(10-8-16)24-22(26)13-19(23(24)27)12-18-11-17-5-3-4-6-21(17)28-15(18)2/h3-12,15H,13H2,1-2H3/b19-12+/t15-/m0/s1
InChIKeyACBWFVMQJLTADQ-UZUMKDMXSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione (CID 41130874) is (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C/C(=C\C3=Cc4ccccc4O[C@H]3C)C2=O)cc1.
What is the InChIKey of (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ACBWFVMQJLTADQ-UZUMKDMXSA-N. The full InChI is InChI=1S/C23H19NO4/c1-14(25)16-7-9-20(10-8-16)24-22(26)13-19(23(24)27)12-18-11-17-5-3-4-6-21(17)28-15(18)2/h3-12,15H,13H2,1-2H3/b19-12+/t15-/m0/s1.
What are the key properties of (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 373.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 41130874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).