diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane

C86H103O16PS — CID 159867325

IUPACdiphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane
SMILESC.C.C.C.CCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCOc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.CCOc1ccc(C(=O)C(=O)c2ccccc2)cc1.CCOc1ccc(C(=O)C(C)(C)O)cc1.CCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C23H23O3P.C16H22O5.C16H14O3.C15H12O2S.C12H16O3.4CH4/c1-4-26-19-15-17(2)22(18(3)16-19)23(24)27(25,20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-5-14(17)21-11-10-20-13-8-6-12(7-9-13)15(18)16(2,3)19;1-2-19-14-10-8-13(9-11-14)16(18)15(17)12-6-4-3-5-7-12;1-2-17-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)18-14;1-4-15-10-7-5-9(6-8-10)11(13)12(2,3)14;;;;/h5-16H,4H2,1-3H3;6-9,19H,4-5,10-11H2,1-3H3;3-11H,2H2,1H3;3-9H,2H2,1H3;5-8,14H,4H2,1-3H3;4*1H4
InChIKeyNRWZJYRBOUGMBY-UHFFFAOYSA-N
MW1455.79 g/mol
LogP18.77
Rot. Bonds25

About diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane

diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane (PubChem CID 159867325) has the molecular formula C86H103O16PS and a molecular weight of 1455.79 g/mol. Its IUPAC name is diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane.

Molecular Properties

Compound Namediphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane
PubChem CID159867325
Molecular FormulaC86H103O16PS
Molecular Weight1455.79 g/mol
Exact Mass1454.67
IUPAC Namediphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane
SMILESC.C.C.C.CCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCOc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.CCOc1ccc(C(=O)C(=O)c2ccccc2)cc1.CCOc1ccc(C(=O)C(C)(C)O)cc1.CCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C23H23O3P.C16H22O5.C16H14O3.C15H12O2S.C12H16O3.4CH4/c1-4-26-19-15-17(2)22(18(3)16-19)23(24)27(25,20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-5-14(17)21-11-10-20-13-8-6-12(7-9-13)15(18)16(2,3)19;1-2-19-14-10-8-13(9-11-14)16(18)15(17)12-6-4-3-5-7-12;1-2-17-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)18-14;1-4-15-10-7-5-9(6-8-10)11(13)12(2,3)14;;;;/h5-16H,4H2,1-3H3;6-9,19H,4-5,10-11H2,1-3H3;3-11H,2H2,1H3;3-9H,2H2,1H3;5-8,14H,4H2,1-3H3;4*1H4
InChIKeyNRWZJYRBOUGMBY-UHFFFAOYSA-N
XLogP18.77
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.79
LogP ≤ 518.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane with MolForge

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Related Compounds

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-ethoxythioxanthen-9-one
CID 14150410
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
CID 174036817
CID 174036817
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
CID 157450957
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
ethyl 2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]propanoate
CID 151465505

Frequently Asked Questions

What is the IUPAC name of diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane?
The IUPAC name of diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane (CID 159867325) is diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane.
What is the SMILES notation for diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane?
The canonical SMILES for diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane is C.C.C.C.CCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCOc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.CCOc1ccc(C(=O)C(=O)c2ccccc2)cc1.CCOc1ccc(C(=O)C(C)(C)O)cc1.CCOc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane?
The InChIKey is NRWZJYRBOUGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O3P.C16H22O5.C16H14O3.C15H12O2S.C12H16O3.4CH4/c1-4-26-19-15-17(2)22(18(3)16-19)23(24)27(25,20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-5-14(17)21-11-10-20-13-8-6-12(7-9-13)15(18)16(2,3)19;1-2-19-14-10-8-13(9-11-14)16(18)15(17)12-6-4-3-5-7-12;1-2-17-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)18-14;1-4-15-10-7-5-9(6-8-10)11(13)12(2,3)14;;;;/h5-16H,4H2,1-3H3;6-9,19H,4-5,10-11H2,1-3H3;3-11H,2H2,1H3;3-9H,2H2,1H3;5-8,14H,4H2,1-3H3;4*1H4.
What are the key properties of diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane?
diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane has a molecular weight of 1455.79 g/mol, XLogP of 18.77, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane is sourced from PubChem (CID 159867325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).