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

C27H26N2O5 — CID 110593295

IUPAC3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccccc3OCC)C2=O)c1
InChIInChI=1S/C27H26N2O5/c1-4-33-21-10-8-9-19(17-21)28-25-24(18-13-15-20(32-3)16-14-18)26(30)29(27(25)31)22-11-6-7-12-23(22)34-5-2/h6-17,28H,4-5H2,1-3H3
InChIKeyRGEMMXBGBDMULA-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.89
Rot. Bonds9

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

3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593295) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593295
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccccc3OCC)C2=O)c1
InChIInChI=1S/C27H26N2O5/c1-4-33-21-10-8-9-19(17-21)28-25-24(18-13-15-20(32-3)16-14-18)26(30)29(27(25)31)22-11-6-7-12-23(22)34-5-2/h6-17,28H,4-5H2,1-3H3
InChIKeyRGEMMXBGBDMULA-UHFFFAOYSA-N
XLogP4.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586742
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593334
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593653
3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110595704
3-(3-ethoxyanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595199
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588222
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110593462
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593657

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593295) is 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccccc3OCC)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RGEMMXBGBDMULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-33-21-10-8-9-19(17-21)28-25-24(18-13-15-20(32-3)16-14-18)26(30)29(27(25)31)22-11-6-7-12-23(22)34-5-2/h6-17,28H,4-5H2,1-3H3.
What are the key properties of 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 458.51 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).