3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C25H19ClF2N2O3 — CID 110588461

IUPAC3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
InChIInChI=1S/C25H19ClF2N2O3/c1-3-33-18-9-5-15(6-10-18)22-23(29-20-12-16(26)7-4-14(20)2)25(32)30(24(22)31)21-11-8-17(27)13-19(21)28/h4-13,29H,3H2,1-2H3
InChIKeyAKEPSLZCGGLOQW-UHFFFAOYSA-N
MW468.89 g/mol
LogP5.72
Rot. Bonds6

About 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588461) has the molecular formula C25H19ClF2N2O3 and a molecular weight of 468.89 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110588461
Molecular FormulaC25H19ClF2N2O3
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
InChIInChI=1S/C25H19ClF2N2O3/c1-3-33-18-9-5-15(6-10-18)22-23(29-20-12-16(26)7-4-14(20)2)25(32)30(24(22)31)21-11-8-17(27)13-19(21)28/h4-13,29H,3H2,1-2H3
InChIKeyAKEPSLZCGGLOQW-UHFFFAOYSA-N
XLogP5.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 55.72
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-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588380
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589336
1-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592412
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110600066
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593334

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110588461) is 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cc(Cl)ccc3C)C(=O)N(c3ccc(F)cc3F)C2=O)cc1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is AKEPSLZCGGLOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N2O3/c1-3-33-18-9-5-15(6-10-18)22-23(29-20-12-16(26)7-4-14(20)2)25(32)30(24(22)31)21-11-8-17(27)13-19(21)28/h4-13,29H,3H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 468.89 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).