3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

C25H20F2N2O3 — CID 110586406

IUPAC3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C25H20F2N2O3/c1-2-32-21-5-3-4-20(14-21)28-23-22(17-8-12-19(27)13-9-17)24(30)29(25(23)31)15-16-6-10-18(26)11-7-16/h3-14,28H,2,15H2,1H3
InChIKeyQULDHGOONWOTRP-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.76
Rot. Bonds7

About 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110586406) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110586406
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C25H20F2N2O3/c1-2-32-21-5-3-4-20(14-21)28-23-22(17-8-12-19(27)13-9-17)24(30)29(25(23)31)15-16-6-10-18(26)11-7-16/h3-14,28H,2,15H2,1H3
InChIKeyQULDHGOONWOTRP-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.76
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

1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586414
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110586623
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594266
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592629

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110586406) is 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is QULDHGOONWOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-2-32-21-5-3-4-20(14-21)28-23-22(17-8-12-19(27)13-9-17)24(30)29(25(23)31)15-16-6-10-18(26)11-7-16/h3-14,28H,2,15H2,1H3.
What are the key properties of 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 434.44 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110586406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).