3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione

C26H23FN2O3 — CID 110587353

IUPAC3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(Nc2cc(C)cc(C)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C26H23FN2O3/c1-15-5-10-22(32-4)21(14-15)29-25(30)23(18-6-8-19(27)9-7-18)24(26(29)31)28-20-12-16(2)11-17(3)13-20/h5-14,28H,1-4H3
InChIKeyJQHIGYADOSAGRQ-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.16
Rot. Bonds5

About 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione

3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione (PubChem CID 110587353) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
PubChem CID110587353
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(Nc2cc(C)cc(C)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C26H23FN2O3/c1-15-5-10-22(32-4)21(14-15)29-25(30)23(18-6-8-19(27)9-7-18)24(26(29)31)28-20-12-16(2)11-17(3)13-20/h5-14,28H,1-4H3
InChIKeyJQHIGYADOSAGRQ-UHFFFAOYSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.16
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

3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586964
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595852
1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110589801
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110587281
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595966
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110595951
3-[4-(dimethylamino)anilino]-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595959
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597229
3-(2,5-dimethoxyanilino)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595970
1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587141

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione (CID 110587353) is 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(Nc2cc(C)cc(C)c2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
The InChIKey is JQHIGYADOSAGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-15-5-10-22(32-4)21(14-15)29-25(30)23(18-6-8-19(27)9-7-18)24(26(29)31)28-20-12-16(2)11-17(3)13-20/h5-14,28H,1-4H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione has a molecular weight of 430.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).