1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol

C87H127Cl4F6N11O28 — CID 158835202

IUPAC1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol
SMILESCCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)OCCOCCOCCOC.CCC(Cl)OC(=O)OCCOCCOCCOC.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)OCCOCCOCCOC)n(CC)c1=O.COCCOCCOCCO
InChIInChI=1S/C32H41F3N6O8.C22H22F3N5O2.2C11H21ClO6.C7H16O4.C4H6Cl2O2/c1-5-11-40-29(42)26-28(39(7-3)30(40)43)37-27(23-19-36-38(21-23)20-22-9-8-10-24(18-22)32(33,34)35)41(26)25(6-2)49-31(44)48-17-16-47-15-14-46-13-12-45-4;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-3-10(12)18-11(13)17-9-8-16-7-6-15-5-4-14-2;1-9-4-5-11-7-6-10-3-2-8;1-2-3(5)8-4(6)7/h8-10,18-19,21,25H,5-7,11-17,20H2,1-4H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*10H,3-9H2,1-2H3;8H,2-7H2,1H3;3H,2H2,1H3
InChIKeyIXNUKXYGTNXIBI-UHFFFAOYSA-N
MW2030.82 g/mol
LogP13.43
Rot. Bonds56

About 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol

1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol (PubChem CID 158835202) has the molecular formula C87H127Cl4F6N11O28 and a molecular weight of 2030.82 g/mol. Its IUPAC name is 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Name1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol
PubChem CID158835202
Molecular FormulaC87H127Cl4F6N11O28
Molecular Weight2030.82 g/mol
Exact Mass2027.75
IUPAC Name1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol
SMILESCCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)OCCOCCOCCOC.CCC(Cl)OC(=O)OCCOCCOCCOC.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)OCCOCCOCCOC)n(CC)c1=O.COCCOCCOCCO
InChIInChI=1S/C32H41F3N6O8.C22H22F3N5O2.2C11H21ClO6.C7H16O4.C4H6Cl2O2/c1-5-11-40-29(42)26-28(39(7-3)30(40)43)37-27(23-19-36-38(21-23)20-22-9-8-10-24(18-22)32(33,34)35)41(26)25(6-2)49-31(44)48-17-16-47-15-14-46-13-12-45-4;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-3-10(12)18-11(13)17-9-8-16-7-6-15-5-4-14-2;1-9-4-5-11-7-6-10-3-2-8;1-2-3(5)8-4(6)7/h8-10,18-19,21,25H,5-7,11-17,20H2,1-4H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*10H,3-9H2,1-2H3;8H,2-7H2,1H3;3H,2H2,1H3
InChIKeyIXNUKXYGTNXIBI-UHFFFAOYSA-N
XLogP13.43
TPSA417.70 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds56
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.82
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol?
The IUPAC name of 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol (CID 158835202) is 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol.
What is the SMILES notation for 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol?
The canonical SMILES for 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol is CCC(Cl)OC(=O)Cl.CCC(Cl)OC(=O)OCCOCCOCCOC.CCC(Cl)OC(=O)OCCOCCOCCOC.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)OC(=O)OCCOCCOCCOC)n(CC)c1=O.COCCOCCOCCO.
What is the InChIKey of 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol?
The InChIKey is IXNUKXYGTNXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N6O8.C22H22F3N5O2.2C11H21ClO6.C7H16O4.C4H6Cl2O2/c1-5-11-40-29(42)26-28(39(7-3)30(40)43)37-27(23-19-36-38(21-23)20-22-9-8-10-24(18-22)32(33,34)35)41(26)25(6-2)49-31(44)48-17-16-47-15-14-46-13-12-45-4;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;2*1-3-10(12)18-11(13)17-9-8-16-7-6-15-5-4-14-2;1-9-4-5-11-7-6-10-3-2-8;1-2-3(5)8-4(6)7/h8-10,18-19,21,25H,5-7,11-17,20H2,1-4H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2*10H,3-9H2,1-2H3;8H,2-7H2,1H3;3H,2H2,1H3.
What are the key properties of 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol?
1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol has a molecular weight of 2030.82 g/mol, XLogP of 13.43, 56 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl carbonochloridate;bis(1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate);1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 158835202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).