3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione

C27H25FN2O2 — CID 110600349

IUPAC3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cccc(C)c3C)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O2/c1-17-7-11-21(12-8-17)24-25(29-23-6-4-5-18(2)19(23)3)27(32)30(26(24)31)16-15-20-9-13-22(28)14-10-20/h4-14,29H,15-16H2,1-3H3
InChIKeyOANXLSOBPKJNMA-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.19
Rot. Bonds6

About 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione

3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110600349) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110600349
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cccc(C)c3C)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O2/c1-17-7-11-21(12-8-17)24-25(29-23-6-4-5-18(2)19(23)3)27(32)30(26(24)31)16-15-20-9-13-22(28)14-10-20/h4-14,29H,15-16H2,1-3H3
InChIKeyOANXLSOBPKJNMA-UHFFFAOYSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.19
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-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110585999
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585982
1-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600332
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110585947
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600331
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110586124
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600321
3-(3-methoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600377

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110600349) is 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3cccc(C)c3C)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is OANXLSOBPKJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-17-7-11-21(12-8-17)24-25(29-23-6-4-5-18(2)19(23)3)27(32)30(26(24)31)16-15-20-9-13-22(28)14-10-20/h4-14,29H,15-16H2,1-3H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 428.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).