3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C23H22FN3O5 — CID 110541634

IUPAC3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)CC(C)O1
InChIInChI=1S/C23H22FN3O5/c1-14-11-25(12-15(2)32-14)21-20(17-5-9-19(10-6-17)27(30)31)22(28)26(23(21)29)13-16-3-7-18(24)8-4-16/h3-10,14-15H,11-13H2,1-2H3
InChIKeyIKEYQLIDYFUIOE-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.12
Rot. Bonds5

About 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541634) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541634
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)CC(C)O1
InChIInChI=1S/C23H22FN3O5/c1-14-11-25(12-15(2)32-14)21-20(17-5-9-19(10-6-17)27(30)31)22(28)26(23(21)29)13-16-3-7-18(24)8-4-16/h3-10,14-15H,11-13H2,1-2H3
InChIKeyIKEYQLIDYFUIOE-UHFFFAOYSA-N
XLogP3.12
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580675
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-pentylpyrrole-2,5-dione
CID 110543640
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543204
3-(2,6-dimethylmorpholin-4-yl)-4-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578849
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540995
3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541081

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541634) is 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is IKEYQLIDYFUIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-14-11-25(12-15(2)32-14)21-20(17-5-9-19(10-6-17)27(30)31)22(28)26(23(21)29)13-16-3-7-18(24)8-4-16/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 439.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).