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

C23H22ClFN2O3 — CID 110573879

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H22ClFN2O3/c1-13-4-6-16(7-5-13)20-21(26-11-14(2)30-15(3)12-26)23(29)27(22(20)28)17-8-9-19(25)18(24)10-17/h4-10,14-15H,11-12H2,1-3H3
InChIKeyGHWXKVNDJIAITD-UHFFFAOYSA-N
MW428.89 g/mol
LogP4.18
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573879) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573879
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H22ClFN2O3/c1-13-4-6-16(7-5-13)20-21(26-11-14(2)30-15(3)12-26)23(29)27(22(20)28)17-8-9-19(25)18(24)10-17/h4-10,14-15H,11-12H2,1-3H3
InChIKeyGHWXKVNDJIAITD-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573879) is 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is GHWXKVNDJIAITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c1-13-4-6-16(7-5-13)20-21(26-11-14(2)30-15(3)12-26)23(29)27(22(20)28)17-8-9-19(25)18(24)10-17/h4-10,14-15H,11-12H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 428.89 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).