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

C26H23FN2O3 — CID 110543002

IUPAC1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccc(F)cc3)=C(N(CC)c3ccccc3)C2=O)c1
InChIInChI=1S/C26H23FN2O3/c1-3-28(20-9-6-5-7-10-20)24-23(18-13-15-19(27)16-14-18)25(30)29(26(24)31)21-11-8-12-22(17-21)32-4-2/h5-17H,3-4H2,1-2H3
InChIKeyCPBXHSJDRDIXGJ-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.04
Rot. Bonds7

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

1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110543002) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110543002
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccc(F)cc3)=C(N(CC)c3ccccc3)C2=O)c1
InChIInChI=1S/C26H23FN2O3/c1-3-28(20-9-6-5-7-10-20)24-23(18-13-15-19(27)16-14-18)25(30)29(26(24)31)21-11-8-12-22(17-21)32-4-2/h5-17H,3-4H2,1-2H3
InChIKeyCPBXHSJDRDIXGJ-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-ethylanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544573
1-[3-(dimethylamino)phenyl]-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545904
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
1-(3,4-dimethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545512
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551636
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557687
3-(N-ethylanilino)-4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110560617
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547969
3-(N-ethylanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110545874
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110546190
1-(2,5-difluorophenyl)-3-(N-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558253
1-(3,5-dimethylphenyl)-3-(N-ethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573344

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110543002) is 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(c3ccc(F)cc3)=C(N(CC)c3ccccc3)C2=O)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is CPBXHSJDRDIXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-3-28(20-9-6-5-7-10-20)24-23(18-13-15-19(27)16-14-18)25(30)29(26(24)31)21-11-8-12-22(17-21)32-4-2/h5-17H,3-4H2,1-2H3.
What are the key properties of 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 430.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).