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

C25H27FN2O4 — CID 110546954

IUPAC3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H27FN2O4/c1-4-31-20-11-9-18(10-12-20)22-23(27-13-16(2)32-17(3)14-27)25(30)28(24(22)29)15-19-7-5-6-8-21(19)26/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyLGEZAKZFPWFLSM-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.61
Rot. Bonds6

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

3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110546954) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110546954
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C25H27FN2O4/c1-4-31-20-11-9-18(10-12-20)22-23(27-13-16(2)32-17(3)14-27)25(30)28(24(22)29)15-19-7-5-6-8-21(19)26/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyLGEZAKZFPWFLSM-UHFFFAOYSA-N
XLogP3.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546953
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546952
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)pyrrole-2,5-dione
CID 110569260
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546264
3-(2,6-dimethylmorpholin-4-yl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572836
1-(2,5-difluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548110
3-(2,6-dimethylmorpholin-4-yl)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559861
1-[(2-chlorophenyl)methyl]-3-(2,6-dimethylmorpholin-4-yl)-4-phenylpyrrole-2,5-dione
CID 110558966
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556685
3-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577001
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547241
3-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575199

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110546954) is 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is LGEZAKZFPWFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-4-31-20-11-9-18(10-12-20)22-23(27-13-16(2)32-17(3)14-27)25(30)28(24(22)29)15-19-7-5-6-8-21(19)26/h5-12,16-17H,4,13-15H2,1-3H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 438.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110546954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).