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

C26H23FN2O4 — CID 110597807

IUPAC3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccccc3OC)C(=O)N(Cc3ccccc3F)C2=O)c1
InChIInChI=1S/C26H23FN2O4/c1-3-33-19-11-8-10-18(15-19)28-24-23(20-12-5-7-14-22(20)32-2)25(30)29(26(24)31)16-17-9-4-6-13-21(17)27/h4-15,28H,3,16H2,1-2H3
InChIKeyWBCHNANADLEWIR-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.63
Rot. Bonds8

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

3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110597807) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110597807
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccccc3OC)C(=O)N(Cc3ccccc3F)C2=O)c1
InChIInChI=1S/C26H23FN2O4/c1-3-33-19-11-8-10-18(15-19)28-24-23(20-12-5-7-14-22(20)32-2)25(30)29(26(24)31)16-17-9-4-6-13-21(17)27/h4-15,28H,3,16H2,1-2H3
InChIKeyWBCHNANADLEWIR-UHFFFAOYSA-N
XLogP4.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3-fluoroanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597412
1-(3-chloro-4-fluorophenyl)-3-(3-ethoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598264
3-(3-fluoroanilino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597775
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592629
1-[(2-chlorophenyl)methyl]-3-(3-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594266
3-(3-fluoroanilino)-4-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110597483
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598614
3-(3-fluoroanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594724
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110597807) is 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccccc3OC)C(=O)N(Cc3ccccc3F)C2=O)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WBCHNANADLEWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-3-33-19-11-8-10-18(15-19)28-24-23(20-12-5-7-14-22(20)32-2)25(30)29(26(24)31)16-17-9-4-6-13-21(17)27/h4-15,28H,3,16H2,1-2H3.
What are the key properties of 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 446.48 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110597807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).