2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one

C39H53NO9S — CID 159791694

About 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one

2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (PubChem CID 159791694) has the molecular formula C39H53NO9S and a molecular weight of 711.92 g/mol. Its IUPAC name is 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
• PubChem CID: 159791694
• Molecular Formula: C39H53NO9S
• Molecular Weight: 711.92 g/mol
• Exact Mass: 711.34
• IUPAC Name: 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
• SMILES: CC(C)(O)C(=O)c1ccc(OCCO)cc1.CCOC(OCC)C(=O)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
• InChI: InChI=1S/C15H21NO2S.C12H16O4.C12H16O3/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h4-7H,8-11H2,1-3H3;3-6,13,15H,7-8H2,1-2H3;5-9,12H,3-4H2,1-2H3
• InChIKey: NIQHYOMFXUOGDP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.92
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The IUPAC name of 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (CID 159791694) is 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.

What is the SMILES notation for 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The canonical SMILES for 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is CC(C)(O)C(=O)c1ccc(OCCO)cc1.CCOC(OCC)C(=O)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.

What is the InChIKey of 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The InChIKey is NIQHYOMFXUOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S.C12H16O4.C12H16O3/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h4-7H,8-11H2,1-3H3;3-6,13,15H,7-8H2,1-2H3;5-9,12H,3-4H2,1-2H3.

What are the key properties of 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 711.92 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 159791694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).