3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

C25H20ClFN2O2 — CID 110589257

IUPAC3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3cccc(F)c3)C2=O)cc1C
InChIInChI=1S/C25H20ClFN2O2/c1-14-7-9-17(11-16(14)3)22-23(28-21-12-18(26)10-8-15(21)2)25(31)29(24(22)30)20-6-4-5-19(27)13-20/h4-13,28H,1-3H3
InChIKeyLUDJXNLOPPSMMN-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.80
Rot. Bonds4

About 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110589257) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
PubChem CID110589257
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3cccc(F)c3)C2=O)cc1C
InChIInChI=1S/C25H20ClFN2O2/c1-14-7-9-17(11-16(14)3)22-23(28-21-12-18(26)10-8-15(21)2)25(31)29(24(22)30)20-6-4-5-19(27)13-20/h4-13,28H,1-3H3
InChIKeyLUDJXNLOPPSMMN-UHFFFAOYSA-N
XLogP5.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589582
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
3-(5-chloro-2-methylanilino)-1-(3,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595292
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589957
3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599639
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597249
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589956

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (CID 110589257) is 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3cccc(F)c3)C2=O)cc1C.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is LUDJXNLOPPSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-14-7-9-17(11-16(14)3)22-23(28-21-12-18(26)10-8-15(21)2)25(31)29(24(22)30)20-6-4-5-19(27)13-20/h4-13,28H,1-3H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 434.90 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).