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

C25H20ClFN2O4 — CID 110587137

IUPAC3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C25H20ClFN2O4/c1-14-18(26)5-4-6-19(14)28-23-22(15-7-9-16(27)10-8-15)24(30)29(25(23)31)20-12-11-17(32-2)13-21(20)33-3/h4-13,28H,1-3H3
InChIKeyJTNJWHMESHXCPW-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.20
Rot. Bonds6

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

3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587137) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587137
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Name3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C25H20ClFN2O4/c1-14-18(26)5-4-6-19(14)28-23-22(15-7-9-16(27)10-8-15)24(30)29(25(23)31)20-12-11-17(32-2)13-21(20)33-3/h4-13,28H,1-3H3
InChIKeyJTNJWHMESHXCPW-UHFFFAOYSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.20
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

1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587141
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587083
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589957
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
3-(3-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110597292
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
3-(3-chloro-2-methylanilino)-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110595733
3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585913
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110587520
1-(3-chloro-2-methylphenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586729

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587137) is 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3cccc(Cl)c3C)=C(c3ccc(F)cc3)C2=O)c(OC)c1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is JTNJWHMESHXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c1-14-18(26)5-4-6-19(14)28-23-22(15-7-9-16(27)10-8-15)24(30)29(25(23)31)20-12-11-17(32-2)13-21(20)33-3/h4-13,28H,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 466.90 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).