1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C22H21N3O6 — CID 110542451

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCCC3)C2=O)c(OC)c1
InChIInChI=1S/C22H21N3O6/c1-30-16-9-10-17(18(13-16)31-2)24-21(26)19(14-5-7-15(8-6-14)25(28)29)20(22(24)27)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyVBHDPOODQLPVRO-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.99
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110542451) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110542451
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCCC3)C2=O)c(OC)c1
InChIInChI=1S/C22H21N3O6/c1-30-16-9-10-17(18(13-16)31-2)24-21(26)19(14-5-7-15(8-6-14)25(28)29)20(22(24)27)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyVBHDPOODQLPVRO-UHFFFAOYSA-N
XLogP2.99
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110560804
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574086
1-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558240
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-phenylpyrrole-2,5-dione
CID 110561291
3-(4-methoxyphenyl)-1-naphthalen-1-yl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110557775
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110571137
3-(4-nitrophenyl)-1-propan-2-yl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541926
3-(4-methoxyphenyl)-1-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110557556
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110557226
3-(4-methoxyphenyl)-1-naphthalen-1-yl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110557771
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110542451) is 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCCC3)C2=O)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is VBHDPOODQLPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-30-16-9-10-17(18(13-16)31-2)24-21(26)19(14-5-7-15(8-6-14)25(28)29)20(22(24)27)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 423.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110542451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).