3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

C27H26N2O4 — CID 110589337

IUPAC3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C27H26N2O4/c1-5-33-23-9-7-6-8-22(23)29-26(30)24(19-11-10-17(2)18(3)16-19)25(27(29)31)28-20-12-14-21(32-4)15-13-20/h6-16,28H,5H2,1-4H3
InChIKeyRSSYECIDJBYEEQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.11
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110589337) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID110589337
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C27H26N2O4/c1-5-33-23-9-7-6-8-22(23)29-26(30)24(19-11-10-17(2)18(3)16-19)25(27(29)31)28-20-12-14-21(32-4)15-13-20/h6-16,28H,5H2,1-4H3
InChIKeyRSSYECIDJBYEEQ-UHFFFAOYSA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.11
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

3-anilino-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593309
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589335
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593657
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593653
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589336
3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586742
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589463
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
1-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 110589337) is 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is RSSYECIDJBYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-5-33-23-9-7-6-8-22(23)29-26(30)24(19-11-10-17(2)18(3)16-19)25(27(29)31)28-20-12-14-21(32-4)15-13-20/h6-16,28H,5H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 442.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).