1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione

C25H29FN2O4 — CID 110588023

IUPAC1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C25H29FN2O4/c1-3-5-15-31-16-7-14-28-24(29)22(18-10-12-21(13-11-18)32-4-2)23(25(28)30)27-20-9-6-8-19(26)17-20/h6,8-13,17,27H,3-5,7,14-16H2,1-2H3
InChIKeyJUKPPBAAWMMSQN-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.62
Rot. Bonds12

About 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (PubChem CID 110588023) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
PubChem CID110588023
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C25H29FN2O4/c1-3-5-15-31-16-7-14-28-24(29)22(18-10-12-21(13-11-18)32-4-2)23(25(28)30)27-20-9-6-8-19(26)17-20/h6,8-13,17,27H,3-5,7,14-16H2,1-2H3
InChIKeyJUKPPBAAWMMSQN-UHFFFAOYSA-N
XLogP4.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110588032
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-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589165
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592924
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (CID 110588023) is 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The InChIKey is JUKPPBAAWMMSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-3-5-15-31-16-7-14-28-24(29)22(18-10-12-21(13-11-18)32-4-2)23(25(28)30)27-20-9-6-8-19(26)17-20/h6,8-13,17,27H,3-5,7,14-16H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione has a molecular weight of 440.52 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110588023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).