3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione

C24H18ClFN2O3 — CID 110587120

IUPAC3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(C)c3)C2=O)cc1Cl
InChIInChI=1S/C24H18ClFN2O3/c1-14-4-3-5-18(12-14)28-23(29)21(15-6-8-16(26)9-7-15)22(24(28)30)27-17-10-11-20(31-2)19(25)13-17/h3-13,27H,1-2H3
InChIKeyJAPPPEBBLKYLPU-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.19
Rot. Bonds5

About 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione (PubChem CID 110587120) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
PubChem CID110587120
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(C)c3)C2=O)cc1Cl
InChIInChI=1S/C24H18ClFN2O3/c1-14-4-3-5-18(12-14)28-23(29)21(15-6-8-16(26)9-7-15)22(24(28)30)27-17-10-11-20(31-2)19(25)13-17/h3-13,27H,1-2H3
InChIKeyJAPPPEBBLKYLPU-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.19
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-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
3-(3-chloro-4-methoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586964
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110599882
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586770
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597229

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione (CID 110587120) is 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(C)c3)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The InChIKey is JAPPPEBBLKYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c1-14-4-3-5-18(12-14)28-23(29)21(15-6-8-16(26)9-7-15)22(24(28)30)27-17-10-11-20(31-2)19(25)13-17/h3-13,27H,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione has a molecular weight of 436.87 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).