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

C23H25FN2O3 — CID 110578029

IUPAC3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(CCc3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H25FN2O3/c1-15-4-9-19(16(2)14-15)20-21(25(3)12-13-27)23(29)26(22(20)28)11-10-17-5-7-18(24)8-6-17/h4-9,14,27H,10-13H2,1-3H3
InChIKeyGKUIUKLDVQGSCH-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.69
Rot. Bonds7

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

3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110578029) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110578029
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(CCc3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H25FN2O3/c1-15-4-9-19(16(2)14-15)20-21(25(3)12-13-27)23(29)26(22(20)28)11-10-17-5-7-18(24)8-6-17/h4-9,14,27H,10-13H2,1-3H3
InChIKeyGKUIUKLDVQGSCH-UHFFFAOYSA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.69
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-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579209
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110578827
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578321
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578039
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110543263
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579496
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579712
3-[2-hydroxyethyl(methyl)amino]-4-(2-methoxyphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110565401
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110543733
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543211
3-[2-hydroxyethyl(methyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552383
1-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579966

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110578029) is 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)CCO)C(=O)N(CCc3ccc(F)cc3)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is GKUIUKLDVQGSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15-4-9-19(16(2)14-15)20-21(25(3)12-13-27)23(29)26(22(20)28)11-10-17-5-7-18(24)8-6-17/h4-9,14,27H,10-13H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 396.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110578029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).