4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid

C25H22N2O4 — CID 46205265

IUPAC4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid
SMILESCc1nc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2n(CCCC(=O)O)c1=O
InChIInChI=1S/C25H22N2O4/c1-17-25(30)27(15-5-8-24(28)29)23-16-19(11-14-22(23)26-17)18-9-12-21(13-10-18)31-20-6-3-2-4-7-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,28,29)
InChIKeyYBIGMKOHNUMFKP-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.03
Rot. Bonds7

About 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid

4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid (PubChem CID 46205265) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid
PubChem CID46205265
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid
SMILESCc1nc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2n(CCCC(=O)O)c1=O
InChIInChI=1S/C25H22N2O4/c1-17-25(30)27(15-5-8-24(28)29)23-16-19(11-14-22(23)26-17)18-9-12-21(13-10-18)31-20-6-3-2-4-7-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,28,29)
InChIKeyYBIGMKOHNUMFKP-UHFFFAOYSA-N
XLogP5.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic 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 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid?
The IUPAC name of 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid (CID 46205265) is 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid is Cc1nc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2n(CCCC(=O)O)c1=O.
What is the InChIKey of 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid?
The InChIKey is YBIGMKOHNUMFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17-25(30)27(15-5-8-24(28)29)23-16-19(11-14-22(23)26-17)18-9-12-21(13-10-18)31-20-6-3-2-4-7-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,28,29).
What are the key properties of 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid?
4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid has a molecular weight of 414.46 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]butanoic acid is sourced from PubChem (CID 46205265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).