3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione

C28H28FN3O2 — CID 110585967

IUPAC3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-3-31(4-2)24-16-14-23(15-17-24)30-26-25(21-10-12-22(29)13-11-21)27(33)32(28(26)34)19-18-20-8-6-5-7-9-20/h5-17,30H,3-4,18-19H2,1-2H3
InChIKeyZLCJUTLCBFGGGM-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.11
Rot. Bonds9

About 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione

3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110585967) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110585967
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-3-31(4-2)24-16-14-23(15-17-24)30-26-25(21-10-12-22(29)13-11-21)27(33)32(28(26)34)19-18-20-8-6-5-7-9-20/h5-17,30H,3-4,18-19H2,1-2H3
InChIKeyZLCJUTLCBFGGGM-UHFFFAOYSA-N
XLogP5.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110599049
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110585947
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
CID 110587025
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584
3-[4-(diethylamino)anilino]-1-methyl-4-phenylpyrrole-2,5-dione
CID 110594541
3-anilino-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594191
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585982
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180
3-anilino-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586261
1-ethyl-3-(4-fluoroanilino)-4-phenylpyrrole-2,5-dione
CID 110594516
3-[4-(diethylamino)anilino]-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110594804

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110585967) is 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is ZLCJUTLCBFGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-3-31(4-2)24-16-14-23(15-17-24)30-26-25(21-10-12-22(29)13-11-21)27(33)32(28(26)34)19-18-20-8-6-5-7-9-20/h5-17,30H,3-4,18-19H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 457.55 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).