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

C23H23FN2O2 — CID 129210457

IUPAC5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid
SMILESC=C(C)c1ccc2nc(-c3ccc(F)cc3)c(CCCC(C)C(=O)O)nc2c1
InChIInChI=1S/C23H23FN2O2/c1-14(2)17-9-12-19-21(13-17)25-20(6-4-5-15(3)23(27)28)22(26-19)16-7-10-18(24)11-8-16/h7-13,15H,1,4-6H2,2-3H3,(H,27,28)
InChIKeyKTDMMRLLOZCXHF-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.51
Rot. Bonds7

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

5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid (PubChem CID 129210457) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid
PubChem CID129210457
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid
SMILESC=C(C)c1ccc2nc(-c3ccc(F)cc3)c(CCCC(C)C(=O)O)nc2c1
InChIInChI=1S/C23H23FN2O2/c1-14(2)17-9-12-19-21(13-17)25-20(6-4-5-15(3)23(27)28)22(26-19)16-7-10-18(24)11-8-16/h7-13,15H,1,4-6H2,2-3H3,(H,27,28)
InChIKeyKTDMMRLLOZCXHF-UHFFFAOYSA-N
XLogP5.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid (CID 129210457) is 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid is C=C(C)c1ccc2nc(-c3ccc(F)cc3)c(CCCC(C)C(=O)O)nc2c1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid?
The InChIKey is KTDMMRLLOZCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-14(2)17-9-12-19-21(13-17)25-20(6-4-5-15(3)23(27)28)22(26-19)16-7-10-18(24)11-8-16/h7-13,15H,1,4-6H2,2-3H3,(H,27,28).
What are the key properties of 5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid?
5-[3-(4-fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid has a molecular weight of 378.45 g/mol, XLogP of 5.51, 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]-2-methylpentanoic acid is sourced from PubChem (CID 129210457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).