1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione

C25H30N2O6 — CID 110573092

IUPAC1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(OC)c(OC)c(OC)c2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H30N2O6/c1-6-33-13-7-12-27-24(28)21(17-10-8-16(2)9-11-17)22(25(27)29)26-18-14-19(30-3)23(32-5)20(15-18)31-4/h8-11,14-15,26H,6-7,12-13H2,1-5H3
InChIKeyXNCXURVZXNMLLI-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.64
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione

1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione (PubChem CID 110573092) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
PubChem CID110573092
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(OC)c(OC)c(OC)c2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H30N2O6/c1-6-33-13-7-12-27-24(28)21(17-10-8-16(2)9-11-17)22(25(27)29)26-18-14-19(30-3)23(32-5)20(15-18)31-4/h8-11,14-15,26H,6-7,12-13H2,1-5H3
InChIKeyXNCXURVZXNMLLI-UHFFFAOYSA-N
XLogP3.64
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,5-dimethylanilino)-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110594862
3-(3,4-dimethylphenyl)-1-pentyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110548797
3-(4-propan-2-yloxyphenyl)-1-propyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110575183
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110599570
3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586572
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
3-(2,4-dimethylphenyl)-1-propyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110578509
3-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110543913
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589165

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione (CID 110573092) is 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2cc(OC)c(OC)c(OC)c2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
The InChIKey is XNCXURVZXNMLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-6-33-13-7-12-27-24(28)21(17-10-8-16(2)9-11-17)22(25(27)29)26-18-14-19(30-3)23(32-5)20(15-18)31-4/h8-11,14-15,26H,6-7,12-13H2,1-5H3.
What are the key properties of 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione has a molecular weight of 454.52 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110573092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).