5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid

C22H21FN2O2 — CID 129210606

IUPAC5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid
SMILESC=C(C)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1
InChIInChI=1S/C22H21FN2O2/c1-14(2)16-9-12-18-20(13-16)24-19(5-3-4-6-21(26)27)22(25-18)15-7-10-17(23)11-8-15/h7-13H,1,3-6H2,2H3,(H,26,27)
InChIKeyNONBWTBTHNUMJJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.27
Rot. Bonds7

About 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid

5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid (PubChem CID 129210606) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid
PubChem CID129210606
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid
SMILESC=C(C)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1
InChIInChI=1S/C22H21FN2O2/c1-14(2)16-9-12-18-20(13-16)24-19(5-3-4-6-21(26)27)22(25-18)15-7-10-17(23)11-8-15/h7-13H,1,3-6H2,2H3,(H,26,27)
InChIKeyNONBWTBTHNUMJJ-UHFFFAOYSA-N
XLogP5.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid (CID 129210606) is 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid is C=C(C)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid?
The InChIKey is NONBWTBTHNUMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-14(2)16-9-12-18-20(13-16)24-19(5-3-4-6-21(26)27)22(25-18)15-7-10-17(23)11-8-15/h7-13H,1,3-6H2,2H3,(H,26,27).
What are the key properties of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid has a molecular weight of 364.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).