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

C27H25FN2O3 — CID 110587240

IUPAC3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Nc2ccc(C)c(C)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H25FN2O3/c1-4-15-33-23-8-6-5-7-22(23)30-26(31)24(19-10-12-20(28)13-11-19)25(27(30)32)29-21-14-9-17(2)18(3)16-21/h5-14,16,29H,4,15H2,1-3H3
InChIKeyVQMIQTRRVXUDLH-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.63
Rot. Bonds7

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

3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110587240) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110587240
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Nc2ccc(C)c(C)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H25FN2O3/c1-4-15-33-23-8-6-5-7-22(23)30-26(31)24(19-10-12-20(28)13-11-19)25(27(30)32)29-21-14-9-17(2)18(3)16-21/h5-14,16,29H,4,15H2,1-3H3
InChIKeyVQMIQTRRVXUDLH-UHFFFAOYSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.63
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-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574295
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586975
3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110595786
1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587141
3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586742
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586722
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110587281
3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589335
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione (CID 110587240) is 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(Nc2ccc(C)c(C)c2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VQMIQTRRVXUDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-4-15-33-23-8-6-5-7-22(23)30-26(31)24(19-10-12-20(28)13-11-19)25(27(30)32)29-21-14-9-17(2)18(3)16-21/h5-14,16,29H,4,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).