3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

C28H27N3O3 — CID 110594075

IUPAC3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-2-34-24-16-10-21(11-17-24)29-26-25(20-8-4-3-5-9-20)27(32)31(28(26)33)23-14-12-22(13-15-23)30-18-6-7-19-30/h3-5,8-17,29H,2,6-7,18-19H2,1H3
InChIKeyIMEMIYKGFJTZRC-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.08
Rot. Bonds7

About 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110594075) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110594075
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-2-34-24-16-10-21(11-17-24)29-26-25(20-8-4-3-5-9-20)27(32)31(28(26)33)23-14-12-22(13-15-23)30-18-6-7-19-30/h3-5,8-17,29H,2,6-7,18-19H2,1H3
InChIKeyIMEMIYKGFJTZRC-UHFFFAOYSA-N
XLogP5.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594070
3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593939
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
3-anilino-1-(3,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588205
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110594075) is 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is IMEMIYKGFJTZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-34-24-16-10-21(11-17-24)29-26-25(20-8-4-3-5-9-20)27(32)31(28(26)33)23-14-12-22(13-15-23)30-18-6-7-19-30/h3-5,8-17,29H,2,6-7,18-19H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 453.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110594075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).