2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one

C178H170N2O28P2S4 — CID 172922365

IUPAC2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one
SMILESCC(C)(C(=O)c1ccccc1)N1CCOCC1.CCOC(=O)O/N=C(\C)C(=O)c1ccccc1.CCOC(OCC)C(=O)c1ccccc1.CCOc1ccc2oc3ccccc3c(=O)c2c1.COC(OC)(C(=O)c1ccc(SC)cc1)c1ccc(SC)cc1.Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(Sc1ccccc1)c1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.O=C(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(c1ccccc1)c1ccccc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C22H21O2P.C19H15O4P.C18H20O3S2.C15H12O3.C14H19NO2.C14H10O2.C13H16O2.C13H8OS.C13H10OS.C13H10O.C12H13NO4.C12H16O3/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(16-10-4-1-5-11-16)24(21,22-17-12-6-2-7-13-17)23-18-14-8-3-9-15-18;1-20-18(21-2,14-7-11-16(23-4)12-8-14)17(19)13-5-9-15(22-3)10-6-13;1-2-17-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)18-14;1-14(2,15-8-10-17-11-9-15)13(16)12-6-4-3-5-7-12;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10;1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h4-15H,1-3H3;1-15H;5-12H,1-4H3;3-9H,2H2,1H3;3-7H,8-11H2,1-2H3;1-10H;1,3-4,7-8,15H,2,5-6,9-10H2;1-8H;1-10H;1-10H;4-8H,3H2,1-2H3;5-9,12H,3-4H2,1-2H3/b;;;;;;;;;;13-9+;
InChIKeyQYQXSSBIPLVDAF-ZJDHUJQFSA-N
MW2975.52 g/mol
LogP39.68
Rot. Bonds41

About 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one

2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one (PubChem CID 172922365) has the molecular formula C178H170N2O28P2S4 and a molecular weight of 2975.52 g/mol. Its IUPAC name is 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one.

Molecular Properties

Compound Name2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one
PubChem CID172922365
Molecular FormulaC178H170N2O28P2S4
Molecular Weight2975.52 g/mol
Exact Mass2973.03
IUPAC Name2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one
SMILESCC(C)(C(=O)c1ccccc1)N1CCOCC1.CCOC(=O)O/N=C(\C)C(=O)c1ccccc1.CCOC(OCC)C(=O)c1ccccc1.CCOc1ccc2oc3ccccc3c(=O)c2c1.COC(OC)(C(=O)c1ccc(SC)cc1)c1ccc(SC)cc1.Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(Sc1ccccc1)c1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.O=C(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(c1ccccc1)c1ccccc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C22H21O2P.C19H15O4P.C18H20O3S2.C15H12O3.C14H19NO2.C14H10O2.C13H16O2.C13H8OS.C13H10OS.C13H10O.C12H13NO4.C12H16O3/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(16-10-4-1-5-11-16)24(21,22-17-12-6-2-7-13-17)23-18-14-8-3-9-15-18;1-20-18(21-2,14-7-11-16(23-4)12-8-14)17(19)13-5-9-15(22-3)10-6-13;1-2-17-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)18-14;1-14(2,15-8-10-17-11-9-15)13(16)12-6-4-3-5-7-12;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10;1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h4-15H,1-3H3;1-15H;5-12H,1-4H3;3-9H,2H2,1H3;3-7H,8-11H2,1-2H3;1-10H;1,3-4,7-8,15H,2,5-6,9-10H2;1-8H;1-10H;1-10H;4-8H,3H2,1-2H3;5-9,12H,3-4H2,1-2H3/b;;;;;;;;;;13-9+;
InChIKeyQYQXSSBIPLVDAF-ZJDHUJQFSA-N
XLogP39.68
TPSA414.39 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds41
Heavy Atoms214
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002975.52
LogP ≤ 539.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one?
The IUPAC name of 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one (CID 172922365) is 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one.
What is the SMILES notation for 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one?
The canonical SMILES for 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one is CC(C)(C(=O)c1ccccc1)N1CCOCC1.CCOC(=O)O/N=C(\C)C(=O)c1ccccc1.CCOC(OCC)C(=O)c1ccccc1.CCOc1ccc2oc3ccccc3c(=O)c2c1.COC(OC)(C(=O)c1ccc(SC)cc1)c1ccc(SC)cc1.Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(Sc1ccccc1)c1ccccc1.O=C(c1ccccc1)C1(O)CCCCC1.O=C(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(c1ccccc1)c1ccccc1.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one?
The InChIKey is QYQXSSBIPLVDAF-ZJDHUJQFSA-N. The full InChI is InChI=1S/C22H21O2P.C19H15O4P.C18H20O3S2.C15H12O3.C14H19NO2.C14H10O2.C13H16O2.C13H8OS.C13H10OS.C13H10O.C12H13NO4.C12H16O3/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(16-10-4-1-5-11-16)24(21,22-17-12-6-2-7-13-17)23-18-14-8-3-9-15-18;1-20-18(21-2,14-7-11-16(23-4)12-8-14)17(19)13-5-9-15(22-3)10-6-13;1-2-17-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)18-14;1-14(2,15-8-10-17-11-9-15)13(16)12-6-4-3-5-7-12;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10;1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h4-15H,1-3H3;1-15H;5-12H,1-4H3;3-9H,2H2,1H3;3-7H,8-11H2,1-2H3;1-10H;1,3-4,7-8,15H,2,5-6,9-10H2;1-8H;1-10H;1-10H;4-8H,3H2,1-2H3;5-9,12H,3-4H2,1-2H3/b;;;;;;;;;;13-9+;.
What are the key properties of 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one?
2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one has a molecular weight of 2975.52 g/mol, XLogP of 39.68, 41 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-phenylethanone;2,2-dimethoxy-1,2-bis(4-methylsulfanylphenyl)ethanone;diphenoxyphosphoryl(phenyl)methanone;1,2-diphenylethane-1,2-dione;diphenylmethanone;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;2-ethoxyxanthen-9-one;ethyl [(E)-(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-2-morpholin-4-yl-1-phenylpropan-1-one;S-phenyl benzenecarbothioate;thioxanthen-9-one is sourced from PubChem (CID 172922365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).