1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione

C25H30FN3O3 — CID 110586533

IUPAC1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H30FN3O3/c1-4-5-16-32-17-6-15-29-24(30)22(18-7-9-19(26)10-8-18)23(25(29)31)27-20-11-13-21(14-12-20)28(2)3/h7-14,27H,4-6,15-17H2,1-3H3
InChIKeyFJJYNLKHJIMVAX-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.29
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586533) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586533
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H30FN3O3/c1-4-5-16-32-17-6-15-29-24(30)22(18-7-9-19(26)10-8-18)23(25(29)31)27-20-11-13-21(14-12-20)28(2)3/h7-14,27H,4-6,15-17H2,1-3H3
InChIKeyFJJYNLKHJIMVAX-UHFFFAOYSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
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
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588023
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695
3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586533) is 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is FJJYNLKHJIMVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-4-5-16-32-17-6-15-29-24(30)22(18-7-9-19(26)10-8-18)23(25(29)31)27-20-11-13-21(14-12-20)28(2)3/h7-14,27H,4-6,15-17H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 439.53 g/mol, XLogP of 4.29, 11 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-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).