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

C26H23FN2O4 — CID 110587141

IUPAC1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C26H23FN2O4/c1-15-5-10-19(13-16(15)2)28-24-23(17-6-8-18(27)9-7-17)25(30)29(26(24)31)21-12-11-20(32-3)14-22(21)33-4/h5-14,28H,1-4H3
InChIKeyJWGVJBZTCIREOR-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.86
Rot. Bonds6

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

1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587141) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587141
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C26H23FN2O4/c1-15-5-10-19(13-16(15)2)28-24-23(17-6-8-18(27)9-7-17)25(30)29(26(24)31)21-12-11-20(32-3)14-22(21)33-4/h5-14,28H,1-4H3
InChIKeyJWGVJBZTCIREOR-UHFFFAOYSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587137
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587455
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110587520
3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586964
3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586689
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593657
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110589306
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110587281
1-(2,4-dimethoxyphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595630

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587141) is 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(F)cc3)C2=O)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is JWGVJBZTCIREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-15-5-10-19(13-16(15)2)28-24-23(17-6-8-18(27)9-7-17)25(30)29(26(24)31)21-12-11-20(32-3)14-22(21)33-4/h5-14,28H,1-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 446.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).