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

C26H24FN3O2 — CID 110587025

IUPAC3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H24FN3O2/c1-3-29(4-2)21-16-14-20(15-17-21)28-24-23(18-10-12-19(27)13-11-18)25(31)30(26(24)32)22-8-6-5-7-9-22/h5-17,28H,3-4H2,1-2H3
InChIKeyOUBOWFCIAVFDRN-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.07
Rot. Bonds7

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

3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione (PubChem CID 110587025) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
PubChem CID110587025
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H24FN3O2/c1-3-29(4-2)21-16-14-20(15-17-21)28-24-23(18-10-12-19(27)13-11-18)25(31)30(26(24)32)22-8-6-5-7-9-22/h5-17,28H,3-4H2,1-2H3
InChIKeyOUBOWFCIAVFDRN-UHFFFAOYSA-N
XLogP5.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.07
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-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585967
3-[4-(diethylamino)anilino]-1-methyl-4-phenylpyrrole-2,5-dione
CID 110594541
1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione
CID 110596218
N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-[4-(diethylamino)anilino]-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594969
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587480
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600289
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione (CID 110587025) is 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione?
The InChIKey is OUBOWFCIAVFDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-3-29(4-2)21-16-14-20(15-17-21)28-24-23(18-10-12-19(27)13-11-18)25(31)30(26(24)32)22-8-6-5-7-9-22/h5-17,28H,3-4H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione has a molecular weight of 429.50 g/mol, XLogP of 5.07, 7 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-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110587025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).