1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C23H22ClN3O5 — CID 110542613

IUPAC1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CC(C)OC(C)C2)C1=O
InChIInChI=1S/C23H22ClN3O5/c1-13-10-17(24)6-9-19(13)26-22(28)20(16-4-7-18(8-5-16)27(30)31)21(23(26)29)25-11-14(2)32-15(3)12-25/h4-10,14-15H,11-12H2,1-3H3
InChIKeyOGLKIJPEHRREPS-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542613) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542613
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CC(C)OC(C)C2)C1=O
InChIInChI=1S/C23H22ClN3O5/c1-13-10-17(24)6-9-19(13)26-22(28)20(16-4-7-18(8-5-16)27(30)31)21(23(26)29)25-11-14(2)32-15(3)12-25/h4-10,14-15H,11-12H2,1-3H3
InChIKeyOGLKIJPEHRREPS-UHFFFAOYSA-N
XLogP3.95
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.95
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

1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571175
1-(5-chloro-2-methoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545624
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573879
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542160
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110545675
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
1-(3-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-phenylpyrrole-2,5-dione
CID 110560513

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542613) is 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CC(C)OC(C)C2)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is OGLKIJPEHRREPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-13-10-17(24)6-9-19(13)26-22(28)20(16-4-7-18(8-5-16)27(30)31)21(23(26)29)25-11-14(2)32-15(3)12-25/h4-10,14-15H,11-12H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 455.90 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).