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

C27H25FN2O3 — CID 110577342

IUPAC3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H25FN2O3/c1-3-18-33-21-16-14-19(15-17-21)24-25(29(4-2)20-10-6-5-7-11-20)27(32)30(26(24)31)23-13-9-8-12-22(23)28/h5-17H,3-4,18H2,1-2H3
InChIKeyUWMHUMHIHMZARV-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.43
Rot. Bonds8

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

3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577342) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577342
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H25FN2O3/c1-3-18-33-21-16-14-19(15-17-21)24-25(29(4-2)20-10-6-5-7-11-20)27(32)30(26(24)31)23-13-9-8-12-22(23)28/h5-17H,3-4,18H2,1-2H3
InChIKeyUWMHUMHIHMZARV-UHFFFAOYSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.43
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

1-(2,5-difluorophenyl)-3-(N-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558253
3-(N-ethylanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110545874
1-(2-chlorophenyl)-3-(4-chlorophenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110571477
3-(N-ethylanilino)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561966
3-(N-ethylanilino)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576504
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
1-(2-fluorophenyl)-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573548
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577448
3-(N-ethylanilino)-1-(2-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576102
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551636
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547969
1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543002

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577342) is 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is UWMHUMHIHMZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-3-18-33-21-16-14-19(15-17-21)24-25(29(4-2)20-10-6-5-7-11-20)27(32)30(26(24)31)23-13-9-8-12-22(23)28/h5-17H,3-4,18H2,1-2H3.
What are the key properties of 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylanilino)-1-(2-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).