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

C26H29FN2O3 — CID 110545015

IUPAC1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CC(C)OC(C)C3)C2=O)cc1
InChIInChI=1S/C26H29FN2O3/c1-4-5-6-19-7-13-22(14-8-19)29-25(30)23(20-9-11-21(27)12-10-20)24(26(29)31)28-15-17(2)32-18(3)16-28/h7-14,17-18H,4-6,15-16H2,1-3H3
InChIKeyCZCHGSPAPNGAGM-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.56
Rot. Bonds6

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

1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545015) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545015
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CC(C)OC(C)C3)C2=O)cc1
InChIInChI=1S/C26H29FN2O3/c1-4-5-6-19-7-13-22(14-8-19)29-25(30)23(20-9-11-21(27)12-10-20)24(26(29)31)28-15-17(2)32-18(3)16-28/h7-14,17-18H,4-6,15-16H2,1-3H3
InChIKeyCZCHGSPAPNGAGM-UHFFFAOYSA-N
XLogP4.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544643
1-(4-butylphenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545028
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-pentylpyrrole-2,5-dione
CID 110543640
1-(3,5-dimethoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110542933
1-(4-butylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573750
3-(2,6-dimethylmorpholin-4-yl)-1-(4-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573721
1-(4-ethylphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544948
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543204
1-(4-tert-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574026
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547241
3-(2,6-dimethylmorpholin-4-yl)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562053
1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547523

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545015) is 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CC(C)OC(C)C3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is CZCHGSPAPNGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-4-5-6-19-7-13-22(14-8-19)29-25(30)23(20-9-11-21(27)12-10-20)24(26(29)31)28-15-17(2)32-18(3)16-28/h7-14,17-18H,4-6,15-16H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 436.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).