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

C28H28N2O4 — CID 110593462

IUPAC1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cccc(C)c3C)C2=O)c1
InChIInChI=1S/C28H28N2O4/c1-5-16-34-23-10-7-9-21(17-23)29-26-25(20-12-14-22(33-4)15-13-20)27(31)30(28(26)32)24-11-6-8-18(2)19(24)3/h6-15,17,29H,5,16H2,1-4H3
InChIKeyKUCVRBXAVJTCRJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.50
Rot. Bonds8

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

1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (PubChem CID 110593462) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
PubChem CID110593462
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cccc(C)c3C)C2=O)c1
InChIInChI=1S/C28H28N2O4/c1-5-16-34-23-10-7-9-21(17-23)29-26-25(20-12-14-22(33-4)15-13-20)27(31)30(28(26)32)24-11-6-8-18(2)19(24)3/h6-15,17,29H,5,16H2,1-4H3
InChIKeyKUCVRBXAVJTCRJ-UHFFFAOYSA-N
XLogP5.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586975
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110592505
3-(3,5-dimethoxyanilino)-1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593463
3-anilino-1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593483
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
1-(2,3-dimethylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591711
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586722
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593334
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599728
3-(4-methoxyanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593907

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (CID 110593462) is 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cccc(C)c3C)C2=O)c1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The InChIKey is KUCVRBXAVJTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-5-16-34-23-10-7-9-21(17-23)29-26-25(20-12-14-22(33-4)15-13-20)27(31)30(28(26)32)24-11-6-8-18(2)19(24)3/h6-15,17,29H,5,16H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione has a molecular weight of 456.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110593462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).