1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione

C21H20F2N2O2 — CID 165087517

IUPAC1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione
SMILESCc1c(F)cc(NC2=CC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1F
InChIInChI=1S/C21H20F2N2O2/c1-12-16(22)9-14(10-17(12)23)24-18-11-19(26)25(20(18)27)15-7-5-13(6-8-15)21(2,3)4/h5-11,24H,1-4H3
InChIKeyXUBGNEPYCGEMGY-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.44
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione (PubChem CID 165087517) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione
PubChem CID165087517
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione
SMILESCc1c(F)cc(NC2=CC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1F
InChIInChI=1S/C21H20F2N2O2/c1-12-16(22)9-14(10-17(12)23)24-18-11-19(26)25(20(18)27)15-7-5-13(6-8-15)21(2,3)4/h5-11,24H,1-4H3
InChIKeyXUBGNEPYCGEMGY-UHFFFAOYSA-N
XLogP4.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione (CID 165087517) is 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione is Cc1c(F)cc(NC2=CC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1F.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione?
The InChIKey is XUBGNEPYCGEMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c1-12-16(22)9-14(10-17(12)23)24-18-11-19(26)25(20(18)27)15-7-5-13(6-8-15)21(2,3)4/h5-11,24H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione has a molecular weight of 370.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(3,5-difluoro-4-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 165087517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).