3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C26H23FN2O5 — CID 110585899

IUPAC3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Nc3cc(OC)ccc3OC)=C(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C26H23FN2O5/c1-4-34-20-7-5-6-18(14-20)29-25(30)23(16-8-10-17(27)11-9-16)24(26(29)31)28-21-15-19(32-2)12-13-22(21)33-3/h5-15,28H,4H2,1-3H3
InChIKeyPEKCGQPQFLBEHX-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.64
Rot. Bonds8

About 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110585899) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110585899
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Nc3cc(OC)ccc3OC)=C(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C26H23FN2O5/c1-4-34-20-7-5-6-18(14-20)29-25(30)23(16-8-10-17(27)11-9-16)24(26(29)31)28-21-15-19(32-2)12-13-22(21)33-3/h5-15,28H,4H2,1-3H3
InChIKeyPEKCGQPQFLBEHX-UHFFFAOYSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587083
3-(2,5-dimethoxyanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592520
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588350
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110589306
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
1-(3-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600258
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588314
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587827
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110585899) is 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(Nc3cc(OC)ccc3OC)=C(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is PEKCGQPQFLBEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-4-34-20-7-5-6-18(14-20)29-25(30)23(16-8-10-17(27)11-9-16)24(26(29)31)28-21-15-19(32-2)12-13-22(21)33-3/h5-15,28H,4H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 462.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).