3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C24H21N3O3 — CID 110594416

IUPAC3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C24H21N3O3/c1-2-30-20-12-10-19(11-13-20)26-22-21(18-8-4-3-5-9-18)23(28)27(24(22)29)16-17-7-6-14-25-15-17/h3-15,26H,2,16H2,1H3
InChIKeyQKOXKXKJJUMJNK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.87
Rot. Bonds7

About 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110594416) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110594416
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C24H21N3O3/c1-2-30-20-12-10-19(11-13-20)26-22-21(18-8-4-3-5-9-18)23(28)27(24(22)29)16-17-7-6-14-25-15-17/h3-15,26H,2,16H2,1H3
InChIKeyQKOXKXKJJUMJNK-UHFFFAOYSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110585061
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594259
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594393
3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110600562
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587709
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590755
3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599163

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110594416) is 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is QKOXKXKJJUMJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-2-30-20-12-10-19(11-13-20)26-22-21(18-8-4-3-5-9-18)23(28)27(24(22)29)16-17-7-6-14-25-15-17/h3-15,26H,2,16H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 399.45 g/mol, XLogP of 3.87, 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-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110594416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).