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

C28H27N3O3 — CID 110594070

IUPAC3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccccc2)C(=O)N(c2ccc(N3CCCC3)cc2)C1=O
InChIInChI=1S/C28H27N3O3/c1-2-34-24-13-7-6-12-23(24)29-26-25(20-10-4-3-5-11-20)27(32)31(28(26)33)22-16-14-21(15-17-22)30-18-8-9-19-30/h3-7,10-17,29H,2,8-9,18-19H2,1H3
InChIKeyDVFMUHNHRNLNGL-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.08
Rot. Bonds7

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

3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110594070) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110594070
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccccc2)C(=O)N(c2ccc(N3CCCC3)cc2)C1=O
InChIInChI=1S/C28H27N3O3/c1-2-34-24-13-7-6-12-23(24)29-26-25(20-10-4-3-5-11-20)27(32)31(28(26)33)22-16-14-21(15-17-22)30-18-8-9-19-30/h3-7,10-17,29H,2,8-9,18-19H2,1H3
InChIKeyDVFMUHNHRNLNGL-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)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-(4-chlorophenyl)-4-(2-ethoxyanilino)-1-phenylpyrrole-2,5-dione
CID 110599881
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595834
3-(2-ethoxyanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594520
1-(2,3-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595443
1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586684
1-(2,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595415
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(3,4-difluorophenyl)-3-(2-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593825

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110594070) is 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2ccccc2)C(=O)N(c2ccc(N3CCCC3)cc2)C1=O.
What is the InChIKey of 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is DVFMUHNHRNLNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-34-24-13-7-6-12-23(24)29-26-25(20-10-4-3-5-11-20)27(32)31(28(26)33)22-16-14-21(15-17-22)30-18-8-9-19-30/h3-7,10-17,29H,2,8-9,18-19H2,1H3.
What are the key properties of 3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(2-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-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110594070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).