1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione

C24H18ClFN2O2 — CID 110595486

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1C
InChIInChI=1S/C24H18ClFN2O2/c1-14-7-6-10-20(15(14)2)27-22-21(16-8-4-3-5-9-16)23(29)28(24(22)30)17-11-12-19(26)18(25)13-17/h3-13,27H,1-2H3
InChIKeyCRCNCOOGKUBBOU-UHFFFAOYSA-N
MW420.87 g/mol
LogP5.49
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 110595486) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione
PubChem CID110595486
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1C
InChIInChI=1S/C24H18ClFN2O2/c1-14-7-6-10-20(15(14)2)27-22-21(16-8-4-3-5-9-16)23(29)28(24(22)30)17-11-12-19(26)18(25)13-17/h3-13,27H,1-2H3
InChIKeyCRCNCOOGKUBBOU-UHFFFAOYSA-N
XLogP5.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.49
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

3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 110599929
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593544
3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593941
3-(5-chloro-2-methylanilino)-1-(3,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595292
1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110595918
1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595469
3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593913
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
3-chloro-1-(3-chloro-4-methylphenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 1181998
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione (CID 110595486) is 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione is Cc1cccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)c1C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is CRCNCOOGKUBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c1-14-7-6-10-20(15(14)2)27-22-21(16-8-4-3-5-9-16)23(29)28(24(22)30)17-11-12-19(26)18(25)13-17/h3-13,27H,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 420.87 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110595486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).