1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

C23H25FN2O5 — CID 110543263

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccc(F)cc3)=C(N(C)CCO)C2=O)cc1OC
InChIInChI=1S/C23H25FN2O5/c1-25(12-13-27)21-20(16-5-7-17(24)8-6-16)22(28)26(23(21)29)11-10-15-4-9-18(30-2)19(14-15)31-3/h4-9,14,27H,10-13H2,1-3H3
InChIKeyALTFRONJPUHDMD-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.09
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110543263) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110543263
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccc(F)cc3)=C(N(C)CCO)C2=O)cc1OC
InChIInChI=1S/C23H25FN2O5/c1-25(12-13-27)21-20(16-5-7-17(24)8-6-16)22(28)26(23(21)29)11-10-15-4-9-18(30-2)19(14-15)31-3/h4-9,14,27H,10-13H2,1-3H3
InChIKeyALTFRONJPUHDMD-UHFFFAOYSA-N
XLogP2.09
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560289
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110543733
3-[2-hydroxyethyl(methyl)amino]-4-(2-methoxyphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110565401
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110578029
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543257
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110542939
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543041
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543024
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543211
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110543263) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(c3ccc(F)cc3)=C(N(C)CCO)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is ALTFRONJPUHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-25(12-13-27)21-20(16-5-7-17(24)8-6-16)22(28)26(23(21)29)11-10-15-4-9-18(30-2)19(14-15)31-3/h4-9,14,27H,10-13H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 428.46 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110543263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).