ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate

C31H35FN2O7 — CID 126639140

About ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate

ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate (PubChem CID 126639140) has the molecular formula C31H35FN2O7 and a molecular weight of 566.63 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate
• PubChem CID: 126639140
• Molecular Formula: C31H35FN2O7
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.24
• IUPAC Name: ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate
• SMILES: CCOC(=O)[C@@H](O)COc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
• InChI: InChI=1S/C31H35FN2O7/c1-7-39-29(36)25(35)17-40-20-10-11-22(27(15-20)38-6)21-12-13-24-28(34(5)30(37)31(3,4)33-24)23(21)16-41-26-14-19(32)9-8-18(26)2/h8-15,25,33,35H,7,16-17H2,1-6H3/t25-/m0/s1
• InChIKey: SWAFWJVAMSNQLH-VWLOTQADSA-N
• XLogP: 4.86
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate?

The IUPAC name of ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate (CID 126639140) is ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate.

What is the SMILES notation for ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate?

The canonical SMILES for ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate is CCOC(=O)[C@@H](O)COc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.

What is the InChIKey of ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate?

The InChIKey is SWAFWJVAMSNQLH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35FN2O7/c1-7-39-29(36)25(35)17-40-20-10-11-22(27(15-20)38-6)21-12-13-24-28(34(5)30(37)31(3,4)33-24)23(21)16-41-26-14-19(32)9-8-18(26)2/h8-15,25,33,35H,7,16-17H2,1-6H3/t25-/m0/s1.

What are the key properties of ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate?

ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate has a molecular weight of 566.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-2-hydroxypropanoate is sourced from PubChem (CID 126639140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).