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

C25H23N3O3 — CID 110594393

IUPAC3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c1
InChIInChI=1S/C25H23N3O3/c1-2-14-31-21-12-6-11-20(15-21)27-23-22(19-9-4-3-5-10-19)24(29)28(25(23)30)17-18-8-7-13-26-16-18/h3-13,15-16,27H,2,14,17H2,1H3
InChIKeyHRDUFKBJVVTZKZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.26
Rot. Bonds8

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

3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110594393) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110594393
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c1
InChIInChI=1S/C25H23N3O3/c1-2-14-31-21-12-6-11-20(15-21)27-23-22(19-9-4-3-5-10-19)24(29)28(25(23)30)17-18-8-7-13-26-16-18/h3-13,15-16,27H,2,14,17H2,1H3
InChIKeyHRDUFKBJVVTZKZ-UHFFFAOYSA-N
XLogP4.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.26
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-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599163
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
3-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585065
3-(4-methylphenyl)-4-(3-propoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110600524
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-anilino-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593914
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110600496
3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110576526
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110594393) is 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c1.
What is the InChIKey of 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is HRDUFKBJVVTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-14-31-21-12-6-11-20(15-21)27-23-22(19-9-4-3-5-10-19)24(29)28(25(23)30)17-18-8-7-13-26-16-18/h3-13,15-16,27H,2,14,17H2,1H3.
What are the key properties of 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 413.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110594393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).