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

C23H25FN2O5 — CID 110586572

IUPAC3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H25FN2O5/c1-4-31-13-5-12-26-22(27)20(15-6-8-16(24)9-7-15)21(23(26)28)25-18-14-17(29-2)10-11-19(18)30-3/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyDPQLNQRDHULOHZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.46
Rot. Bonds10

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

3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586572) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586572
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H25FN2O5/c1-4-31-13-5-12-26-22(27)20(15-6-8-16(24)9-7-15)21(23(26)28)25-18-14-17(29-2)10-11-19(18)30-3/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyDPQLNQRDHULOHZ-UHFFFAOYSA-N
XLogP3.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110599570
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586015
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
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
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586440
3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585899
3-(2,5-dimethoxyanilino)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110596942
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588848
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586146
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587827
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586572) is 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is DPQLNQRDHULOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-4-31-13-5-12-26-22(27)20(15-6-8-16(24)9-7-15)21(23(26)28)25-18-14-17(29-2)10-11-19(18)30-3/h6-11,14,25H,4-5,12-13H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 428.46 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).