3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione

C26H23FN2O3 — CID 110590248

IUPAC3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O3/c1-17(2)16-32-22-13-11-18(12-14-22)23-24(28-20-8-6-7-19(27)15-20)26(31)29(25(23)30)21-9-4-3-5-10-21/h3-15,17,28H,16H2,1-2H3
InChIKeyCPAJTVREJRYCLN-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.26
Rot. Bonds7

About 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione

3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione (PubChem CID 110590248) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
PubChem CID110590248
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O3/c1-17(2)16-32-22-13-11-18(12-14-22)23-24(28-20-8-6-7-19(27)15-20)26(31)29(25(23)30)21-9-4-3-5-10-21/h3-15,17,28H,16H2,1-2H3
InChIKeyCPAJTVREJRYCLN-UHFFFAOYSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590261
3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)-1-phenylpyrrole-2,5-dione
CID 110597211
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
1-(3-fluorophenyl)-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594991
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551636
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110588113
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione (CID 110590248) is 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione is CC(C)COc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione?
The InChIKey is CPAJTVREJRYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-17(2)16-32-22-13-11-18(12-14-22)23-24(28-20-8-6-7-19(27)15-20)26(31)29(25(23)30)21-9-4-3-5-10-21/h3-15,17,28H,16H2,1-2H3.
What are the key properties of 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione?
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione has a molecular weight of 430.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110590248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).