1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

C24H18ClFN2O4 — CID 110587083

IUPAC1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-18-10-11-20(32-2)19(13-18)27-22-21(14-6-8-16(26)9-7-14)23(29)28(24(22)30)17-5-3-4-15(25)12-17/h3-13,27H,1-2H3
InChIKeyYQCCZCXONIABKW-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.89
Rot. Bonds6

About 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110587083) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110587083
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-18-10-11-20(32-2)19(13-18)27-22-21(14-6-8-16(26)9-7-14)23(29)28(24(22)30)17-5-3-4-15(25)12-17/h3-13,27H,1-2H3
InChIKeyYQCCZCXONIABKW-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.89
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-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585899
3-(2,5-dimethoxyanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592520
3-chloro-1-(3-chlorophenyl)-4-(2,5-dimethoxyanilino)pyrrole-2,5-dione
CID 1185308
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110589306
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595150
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599669
1-(3,4-difluorophenyl)-3-(2,5-dimethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598608
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589585
1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593552
3-(2,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591325

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110587083) is 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is COc1ccc(OC)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is YQCCZCXONIABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-18-10-11-20(32-2)19(13-18)27-22-21(14-6-8-16(26)9-7-14)23(29)28(24(22)30)17-5-3-4-15(25)12-17/h3-13,27H,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 452.87 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).