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

C21H21FN2O3 — CID 110549722

IUPAC3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C21H21FN2O3/c1-13-4-5-15(12-14(13)2)18-19(23(3)10-11-25)21(27)24(20(18)26)17-8-6-16(22)7-9-17/h4-9,12,25H,10-11H2,1-3H3
InChIKeyFLKRJXLUUWUZEU-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.65
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110549722) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110549722
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C21H21FN2O3/c1-13-4-5-15(12-14(13)2)18-19(23(3)10-11-25)21(27)24(20(18)26)17-8-6-16(22)7-9-17/h4-9,12,25H,10-11H2,1-3H3
InChIKeyFLKRJXLUUWUZEU-UHFFFAOYSA-N
XLogP2.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548184
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549801
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-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549891
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110544594
3-(3,4-dimethylphenyl)-1-ethyl-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548906
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110549722) is 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(F)cc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is FLKRJXLUUWUZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-13-4-5-15(12-14(13)2)18-19(23(3)10-11-25)21(27)24(20(18)26)17-8-6-16(22)7-9-17/h4-9,12,25H,10-11H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 368.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110549722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).