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

C27H25FN2O4 — CID 110592570

IUPAC3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O4/c1-3-34-23-14-10-21(11-15-23)29-25-24(19-6-12-22(33-2)13-7-19)26(31)30(27(25)32)17-16-18-4-8-20(28)9-5-18/h4-15,29H,3,16-17H2,1-2H3
InChIKeyORHWQXSCBLWRQW-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.67
Rot. Bonds9

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

3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110592570) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110592570
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O4/c1-3-34-23-14-10-21(11-15-23)29-25-24(19-6-12-22(33-2)13-7-19)26(31)30(27(25)32)17-16-18-4-8-20(28)9-5-18/h4-15,29H,3,16-17H2,1-2H3
InChIKeyORHWQXSCBLWRQW-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.67
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

3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110585947
3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600331
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588039
3-(4-ethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586574
1-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600332
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110585999
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110588610
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110588062
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(3-methoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600377
3-(4-ethoxyphenyl)-1-ethyl-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110587799

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110592570) is 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ORHWQXSCBLWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-3-34-23-14-10-21(11-15-23)29-25-24(19-6-12-22(33-2)13-7-19)26(31)30(27(25)32)17-16-18-4-8-20(28)9-5-18/h4-15,29H,3,16-17H2,1-2H3.
What are the key properties of 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 460.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110592570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).