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

C25H19ClF2N2O2 — CID 110589957

IUPAC3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C
InChIInChI=1S/C25H19ClF2N2O2/c1-13-7-8-16(11-14(13)2)22-23(29-20-6-4-5-18(26)15(20)3)25(32)30(24(22)31)21-12-17(27)9-10-19(21)28/h4-12,29H,1-3H3
InChIKeyBTKYGIVUHCWAGY-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.94
Rot. Bonds4

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

3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110589957) has the molecular formula C25H19ClF2N2O2 and a molecular weight of 452.89 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110589957
Molecular FormulaC25H19ClF2N2O2
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C
InChIInChI=1S/C25H19ClF2N2O2/c1-13-7-8-16(11-14(13)2)22-23(29-20-6-4-5-18(26)15(20)3)25(32)30(24(22)31)21-12-17(27)9-10-19(21)28/h4-12,29H,1-3H3
InChIKeyBTKYGIVUHCWAGY-UHFFFAOYSA-N
XLogP5.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.94
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

1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589956
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110589365
3-chloro-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582201
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589257
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587137
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589775
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110589323
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596657
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2,5-dimethylanilino)pyrrole-2,5-dione
CID 110599709

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110589957) is 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is BTKYGIVUHCWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N2O2/c1-13-7-8-16(11-14(13)2)22-23(29-20-6-4-5-18(26)15(20)3)25(32)30(24(22)31)21-12-17(27)9-10-19(21)28/h4-12,29H,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 452.89 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).