3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C26H32N2O5 — CID 110590138

IUPAC3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CCCOC)C2=O)c1
InChIInChI=1S/C26H32N2O5/c1-5-32-22-9-6-8-20(16-22)27-24-23(25(29)28(26(24)30)14-7-15-31-4)19-10-12-21(13-11-19)33-17-18(2)3/h6,8-13,16,18,27H,5,7,14-15,17H2,1-4H3
InChIKeyARTXOJLEFMOELW-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.35
Rot. Bonds12

About 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590138) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590138
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CCCOC)C2=O)c1
InChIInChI=1S/C26H32N2O5/c1-5-32-22-9-6-8-20(16-22)27-24-23(25(29)28(26(24)30)14-7-15-31-4)19-10-12-21(13-11-19)33-17-18(2)3/h6,8-13,16,18,27H,5,7,14-15,17H2,1-4H3
InChIKeyARTXOJLEFMOELW-UHFFFAOYSA-N
XLogP4.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyanilino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590046
3-(3-ethoxyanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590074
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588023
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590214

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590138) is 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CCCOC)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is ARTXOJLEFMOELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-5-32-22-9-6-8-20(16-22)27-24-23(25(29)28(26(24)30)14-7-15-31-4)19-10-12-21(13-11-19)33-17-18(2)3/h6,8-13,16,18,27H,5,7,14-15,17H2,1-4H3.
What are the key properties of 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 452.55 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).