1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione

C20H19BrFNO3 — CID 141487005

IUPAC1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione
SMILESCC(Br)CCN1C(=O)C(c2ccc(O)cc2)C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19BrFNO3/c1-12(21)10-11-23-19(25)17(13-2-6-15(22)7-3-13)18(20(23)26)14-4-8-16(24)9-5-14/h2-9,12,17-18,24H,10-11H2,1H3
InChIKeyDTURGLWTJAMJJC-UHFFFAOYSA-N
MW420.28 g/mol
LogP3.94
Rot. Bonds5

About 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione

1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione (PubChem CID 141487005) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione
PubChem CID141487005
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC Name1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione
SMILESCC(Br)CCN1C(=O)C(c2ccc(O)cc2)C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19BrFNO3/c1-12(21)10-11-23-19(25)17(13-2-6-15(22)7-3-13)18(20(23)26)14-4-8-16(24)9-5-14/h2-9,12,17-18,24H,10-11H2,1H3
InChIKeyDTURGLWTJAMJJC-UHFFFAOYSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione (CID 141487005) is 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione is CC(Br)CCN1C(=O)C(c2ccc(O)cc2)C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is DTURGLWTJAMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c1-12(21)10-11-23-19(25)17(13-2-6-15(22)7-3-13)18(20(23)26)14-4-8-16(24)9-5-14/h2-9,12,17-18,24H,10-11H2,1H3.
What are the key properties of 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 420.28 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutyl)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 141487005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).