3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione

C22H23ClN2O4 — CID 110599479

IUPAC3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CC(C)C)C2=O)cc(OC)c1
InChIInChI=1S/C22H23ClN2O4/c1-13(2)12-25-21(26)19(14-5-7-15(23)8-6-14)20(22(25)27)24-16-9-17(28-3)11-18(10-16)29-4/h5-11,13,24H,12H2,1-4H3
InChIKeyDDFUZCHIIMCFAY-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.21
Rot. Bonds7

About 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110599479) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110599479
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CC(C)C)C2=O)cc(OC)c1
InChIInChI=1S/C22H23ClN2O4/c1-13(2)12-25-21(26)19(14-5-7-15(23)8-6-14)20(22(25)27)24-16-9-17(28-3)11-18(10-16)29-4/h5-11,13,24H,12H2,1-4H3
InChIKeyDDFUZCHIIMCFAY-UHFFFAOYSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-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

Related Compounds

3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587964
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110599477
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597827
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593067
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482
1-(2-methylpropyl)-3-phenyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110559954
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110590180
3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione
CID 110586207
1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589572
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587983

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110599479) is 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione is COc1cc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CC(C)C)C2=O)cc(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is DDFUZCHIIMCFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13(2)12-25-21(26)19(14-5-7-15(23)8-6-14)20(22(25)27)24-16-9-17(28-3)11-18(10-16)29-4/h5-11,13,24H,12H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 414.89 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).