1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C28H28N2O3 — CID 110577448

IUPAC1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-5-17-33-23-15-13-21(14-16-23)25-26(29(4)22-9-7-6-8-10-22)28(32)30(27(25)31)24-18-19(2)11-12-20(24)3/h6-16,18H,5,17H2,1-4H3
InChIKeyKATVTAVYMQPKPQ-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.51
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577448) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577448
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-5-17-33-23-15-13-21(14-16-23)25-26(29(4)22-9-7-6-8-10-22)28(32)30(27(25)31)24-18-19(2)11-12-20(24)3/h6-16,18H,5,17H2,1-4H3
InChIKeyKATVTAVYMQPKPQ-UHFFFAOYSA-N
XLogP5.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584640
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542275
1-(3-methoxyphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576319
3-(4-methoxyphenyl)-4-(N-methylanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555615
3-[bis(2-methoxyethyl)amino]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577720
3-(N-methylanilino)-4-(4-methylphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110574208
3-(N-methylanilino)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573928
3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577342
1-(2-fluorophenyl)-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573548
3-(N-methylanilino)-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561560
3-(4-chlorophenyl)-4-(N-methylanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571328
1-(2,4-dimethylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582456

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577448) is 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KATVTAVYMQPKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-17-33-23-15-13-21(14-16-23)25-26(29(4)22-9-7-6-8-10-22)28(32)30(27(25)31)24-18-19(2)11-12-20(24)3/h6-16,18H,5,17H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).