2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one

C44H53NO7S — CID 159727407

About 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one

2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (PubChem CID 159727407) has the molecular formula C44H53NO7S and a molecular weight of 739.98 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
• PubChem CID: 159727407
• Molecular Formula: C44H53NO7S
• Molecular Weight: 739.98 g/mol
• Exact Mass: 739.35
• IUPAC Name: 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
• SMILES: COC(OC)(C(=O)c1ccccc1)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.O=C(c1ccccc1)C1(O)CCCCC1
• InChI: InChI=1S/C16H16O3.C15H21NO2S.C13H16O2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h3-12H,1-2H3;4-7H,8-11H2,1-3H3;1,3-4,7-8,15H,2,5-6,9-10H2
• InChIKey: NAURPHXLZWASMG-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.98
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (CID 159727407) is 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.

What is the SMILES notation for 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The canonical SMILES for 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is COC(OC)(C(=O)c1ccccc1)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.O=C(c1ccccc1)C1(O)CCCCC1.

What is the InChIKey of 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The InChIKey is NAURPHXLZWASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C15H21NO2S.C13H16O2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h3-12H,1-2H3;4-7H,8-11H2,1-3H3;1,3-4,7-8,15H,2,5-6,9-10H2.

What are the key properties of 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 739.98 g/mol, XLogP of 8.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 159727407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).