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

C21H21FN2O4 — CID 110586207

IUPAC3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H21FN2O4/c1-4-9-24-20(25)18(13-5-7-14(22)8-6-13)19(21(24)26)23-15-10-16(27-2)12-17(11-15)28-3/h5-8,10-12,23H,4,9H2,1-3H3
InChIKeyKVQQHPYZPJZFDZ-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.44
Rot. Bonds7

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

3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110586207) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione
PubChem CID110586207
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H21FN2O4/c1-4-9-24-20(25)18(13-5-7-14(22)8-6-13)19(21(24)26)23-15-10-16(27-2)12-17(11-15)28-3/h5-8,10-12,23H,4,9H2,1-3H3
InChIKeyKVQQHPYZPJZFDZ-UHFFFAOYSA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.44
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-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600331
3-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-propylpyrrole-2,5-dione
CID 110596911
3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593256
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592570
1-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600332
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587964
3-(4-propan-2-yloxyphenyl)-1-propyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110575183
3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586742
3-(3,5-dimethoxyanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586789
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110543913
3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586572

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione (CID 110586207) is 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is KVQQHPYZPJZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-4-9-24-20(25)18(13-5-7-14(22)8-6-13)19(21(24)26)23-15-10-16(27-2)12-17(11-15)28-3/h5-8,10-12,23H,4,9H2,1-3H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 384.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110586207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).