3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione

C24H28N2O3 — CID 110588825

IUPAC3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(CCC)C2=O)c1
InChIInChI=1S/C24H28N2O3/c1-5-12-26-23(27)21(18-11-10-16(3)17(4)14-18)22(24(26)28)25-19-8-7-9-20(15-19)29-13-6-2/h7-11,14-15,25H,5-6,12-13H2,1-4H3
InChIKeyGAKWVFGJXPRICY-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.69
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione (PubChem CID 110588825) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
PubChem CID110588825
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(CCC)C2=O)c1
InChIInChI=1S/C24H28N2O3/c1-5-12-26-23(27)21(18-11-10-16(3)17(4)14-18)22(24(26)28)25-19-8-7-9-20(15-19)29-13-6-2/h7-11,14-15,25H,5-6,12-13H2,1-4H3
InChIKeyGAKWVFGJXPRICY-UHFFFAOYSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110588504
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196
3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586578
3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110589219
3-(4-methylphenyl)-4-(3-propoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110600524
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110600496
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589165
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588848

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione (CID 110588825) is 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(CCC)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione?
The InChIKey is GAKWVFGJXPRICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-5-12-26-23(27)21(18-11-10-16(3)17(4)14-18)22(24(26)28)25-19-8-7-9-20(15-19)29-13-6-2/h7-11,14-15,25H,5-6,12-13H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione has a molecular weight of 392.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110588825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).