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

C28H28N2O4 — CID 110589335

IUPAC3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2OCC)C1=O
InChIInChI=1S/C28H28N2O4/c1-5-33-23-13-9-7-11-21(23)29-26-25(20-16-15-18(3)19(4)17-20)27(31)30(28(26)32)22-12-8-10-14-24(22)34-6-2/h7-17,29H,5-6H2,1-4H3
InChIKeyYVVXFPNAJFJFKI-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.50
Rot. Bonds8

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

3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110589335) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110589335
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2OCC)C1=O
InChIInChI=1S/C28H28N2O4/c1-5-33-23-13-9-7-11-21(23)29-26-25(20-16-15-18(3)19(4)17-20)27(31)30(28(26)32)22-12-8-10-14-24(22)34-6-2/h7-17,29H,5-6H2,1-4H3
InChIKeyYVVXFPNAJFJFKI-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

3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589336
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595834
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593653
1-(2,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595415
1-(2,3-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595443
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110589122
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110588787
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2-ethoxyanilino)pyrrole-2,5-dione
CID 110599704
3-(2-ethoxyanilino)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586684
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione (CID 110589335) is 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2OCC)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is YVVXFPNAJFJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-5-33-23-13-9-7-11-21(23)29-26-25(20-16-15-18(3)19(4)17-20)27(31)30(28(26)32)22-12-8-10-14-24(22)34-6-2/h7-17,29H,5-6H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)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 3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).