3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione

C25H30N2O4 — CID 110588052

IUPAC3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C25H30N2O4/c1-5-30-15-7-14-27-24(28)22(19-10-12-20(13-11-19)31-6-2)23(25(27)29)26-21-16-17(3)8-9-18(21)4/h8-13,16,26H,5-7,14-15H2,1-4H3
InChIKeyUAPUKVKCCWKMKE-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.32
Rot. Bonds10

About 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione

3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione (PubChem CID 110588052) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
PubChem CID110588052
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C25H30N2O4/c1-5-30-15-7-14-27-24(28)22(19-10-12-20(13-11-19)31-6-2)23(25(27)29)26-21-16-17(3)8-9-18(21)4/h8-13,16,26H,5-7,14-15H2,1-4H3
InChIKeyUAPUKVKCCWKMKE-UHFFFAOYSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590214
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587830
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110599397
3-(4-ethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586574
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588039
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
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110589015
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione (CID 110588052) is 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The InChIKey is UAPUKVKCCWKMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-30-15-7-14-27-24(28)22(19-10-12-20(13-11-19)31-6-2)23(25(27)29)26-21-16-17(3)8-9-18(21)4/h8-13,16,26H,5-7,14-15H2,1-4H3.
What are the key properties of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).