ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate

C83H121ClN5O33P3 — CID 158795795

IUPACditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCC(C)(C)OP(=O)(OCCl)OC(C)(C)C.COCCOC(=O)C1=C(C)CC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.COCCOC(=O)C1=C(C)N(COP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.COCCOC(=O)C1=C(C)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H45N2O11P.C22H29N2O11P.C22H27NO7.C9H20ClO4P/c1-19(2)41-28(34)25-21(4)31(18-40-44(37,42-29(5,6)7)43-30(8,9)10)20(3)24(27(33)39-16-15-38-11)26(25)22-13-12-14-23(17-22)32(35)36;1-13(2)35-22(26)19-15(4)23(12-34-36(29,30)31)14(3)18(21(25)33-10-9-32-5)20(19)16-7-6-8-17(11-16)24(27)28;1-13(2)30-22(25)19-15(4)11-14(3)18(21(24)29-10-9-28-5)20(19)16-7-6-8-17(12-16)23(26)27;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h12-14,17,19,26H,15-16,18H2,1-11H3;6-8,11,13,20H,9-10,12H2,1-5H3,(H2,29,30,31);6-8,12-13,20H,9-11H2,1-5H3;7H2,1-6H3
InChIKeyISVQZRSJPBRJOP-UHFFFAOYSA-N
MW1845.26 g/mol
LogP16.94
Rot. Bonds36

About ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate

ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 158795795) has the molecular formula C83H121ClN5O33P3 and a molecular weight of 1845.26 g/mol. Its IUPAC name is ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID158795795
Molecular FormulaC83H121ClN5O33P3
Molecular Weight1845.26 g/mol
Exact Mass1843.68
IUPAC Nameditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCC(C)(C)OP(=O)(OCCl)OC(C)(C)C.COCCOC(=O)C1=C(C)CC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.COCCOC(=O)C1=C(C)N(COP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.COCCOC(=O)C1=C(C)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H45N2O11P.C22H29N2O11P.C22H27NO7.C9H20ClO4P/c1-19(2)41-28(34)25-21(4)31(18-40-44(37,42-29(5,6)7)43-30(8,9)10)20(3)24(27(33)39-16-15-38-11)26(25)22-13-12-14-23(17-22)32(35)36;1-13(2)35-22(26)19-15(4)23(12-34-36(29,30)31)14(3)18(21(25)33-10-9-32-5)20(19)16-7-6-8-17(11-16)24(27)28;1-13(2)30-22(25)19-15(4)11-14(3)18(21(24)29-10-9-28-5)20(19)16-7-6-8-17(12-16)23(26)27;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h12-14,17,19,26H,15-16,18H2,1-11H3;6-8,11,13,20H,9-10,12H2,1-5H3,(H2,29,30,31);6-8,12-13,20H,9-11H2,1-5H3;7H2,1-6H3
InChIKeyISVQZRSJPBRJOP-UHFFFAOYSA-N
XLogP16.94
TPSA477.67 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.26
LogP ≤ 516.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
CID 161036070
1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 140930689
3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 175070621
3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;yttrium
CID 161228370
1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
CID 142287425
3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 142287426
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 142287455
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130

Frequently Asked Questions

What is the IUPAC name of ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate (CID 158795795) is ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate is CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.COCCOC(=O)C1=C(C)CC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.COCCOC(=O)C1=C(C)N(COP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.COCCOC(=O)C1=C(C)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ISVQZRSJPBRJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N2O11P.C22H29N2O11P.C22H27NO7.C9H20ClO4P/c1-19(2)41-28(34)25-21(4)31(18-40-44(37,42-29(5,6)7)43-30(8,9)10)20(3)24(27(33)39-16-15-38-11)26(25)22-13-12-14-23(17-22)32(35)36;1-13(2)35-22(26)19-15(4)23(12-34-36(29,30)31)14(3)18(21(25)33-10-9-32-5)20(19)16-7-6-8-17(11-16)24(27)28;1-13(2)30-22(25)19-15(4)11-14(3)18(21(24)29-10-9-28-5)20(19)16-7-6-8-17(12-16)23(26)27;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h12-14,17,19,26H,15-16,18H2,1-11H3;6-8,11,13,20H,9-10,12H2,1-5H3,(H2,29,30,31);6-8,12-13,20H,9-11H2,1-5H3;7H2,1-6H3.
What are the key properties of ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate?
ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 1845.26 g/mol, XLogP of 16.94, 36 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 158795795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).