3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

C27H25FN2O2 — CID 110587404

IUPAC3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C27H25FN2O2/c1-16(2)19-8-13-23(14-9-19)30-26(31)24(20-6-10-21(28)11-7-20)25(27(30)32)29-22-12-5-17(3)18(4)15-22/h5-16,29H,1-4H3
InChIKeyLAWGGVRSCGKFKM-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.96
Rot. Bonds5

About 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110587404) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110587404
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1C
InChIInChI=1S/C27H25FN2O2/c1-16(2)19-8-13-23(14-9-19)30-26(31)24(20-6-10-21(28)11-7-20)25(27(30)32)29-22-12-5-17(3)18(4)15-22/h5-16,29H,1-4H3
InChIKeyLAWGGVRSCGKFKM-UHFFFAOYSA-N
XLogP5.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.96
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-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586689
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587403
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
3-(4-fluorophenyl)-4-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587392
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549729
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110598517
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599668

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110587404) is 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is LAWGGVRSCGKFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-16(2)19-8-13-23(14-9-19)30-26(31)24(20-6-10-21(28)11-7-20)25(27(30)32)29-22-12-5-17(3)18(4)15-22/h5-16,29H,1-4H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 428.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).