[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate

C120H136O19P4 — CID 155081843

IUPAC[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate
SMILESCCC(COCC(CC)(COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)(COC(=O)COc1c(C(C)(C)C)cc(C)c(CP(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C120H136O19P4/c1-23-119(76-136-101(121)69-132-108-84(7)96(80(3)65-97(108)115(11,12)13)73-140(88-49-33-25-34-50-88)89-51-35-26-36-52-89,77-137-102(122)70-133-109-85(8)105(81(4)66-98(109)116(14,15)16)112(125)141(128,90-53-37-27-38-54-90)91-55-39-28-40-56-91)74-131-75-120(24-2,78-138-103(123)71-134-110-86(9)106(82(5)67-99(110)117(17,18)19)113(126)142(129,92-57-41-29-42-58-92)93-59-43-30-44-60-93)79-139-104(124)72-135-111-87(10)107(83(6)68-100(111)118(20,21)22)114(127)143(130,94-61-45-31-46-62-94)95-63-47-32-48-64-95/h25-68H,23-24,69-79H2,1-22H3
InChIKeyXUHIEYQAYJOMHI-UHFFFAOYSA-N
MW2006.28 g/mol
LogP23.04
Rot. Bonds42

About [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate

[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate (PubChem CID 155081843) has the molecular formula C120H136O19P4 and a molecular weight of 2006.28 g/mol. Its IUPAC name is [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate.

Molecular Properties

Compound Name[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate
PubChem CID155081843
Molecular FormulaC120H136O19P4
Molecular Weight2006.28 g/mol
Exact Mass2004.86
IUPAC Name[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate
SMILESCCC(COCC(CC)(COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)(COC(=O)COc1c(C(C)(C)C)cc(C)c(CP(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C120H136O19P4/c1-23-119(76-136-101(121)69-132-108-84(7)96(80(3)65-97(108)115(11,12)13)73-140(88-49-33-25-34-50-88)89-51-35-26-36-52-89,77-137-102(122)70-133-109-85(8)105(81(4)66-98(109)116(14,15)16)112(125)141(128,90-53-37-27-38-54-90)91-55-39-28-40-56-91)74-131-75-120(24-2,78-138-103(123)71-134-110-86(9)106(82(5)67-99(110)117(17,18)19)113(126)142(129,92-57-41-29-42-58-92)93-59-43-30-44-60-93)79-139-104(124)72-135-111-87(10)107(83(6)68-100(111)118(20,21)22)114(127)143(130,94-61-45-31-46-62-94)95-63-47-32-48-64-95/h25-68H,23-24,69-79H2,1-22H3
InChIKeyXUHIEYQAYJOMHI-UHFFFAOYSA-N
XLogP23.04
TPSA253.77 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002006.28
LogP ≤ 523.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate?
The IUPAC name of [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate (CID 155081843) is [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate.
What is the SMILES notation for [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate?
The canonical SMILES for [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate is CCC(COCC(CC)(COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)(COC(=O)COc1c(C(C)(C)C)cc(C)c(CP(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate?
The InChIKey is XUHIEYQAYJOMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H136O19P4/c1-23-119(76-136-101(121)69-132-108-84(7)96(80(3)65-97(108)115(11,12)13)73-140(88-49-33-25-34-50-88)89-51-35-26-36-52-89,77-137-102(122)70-133-109-85(8)105(81(4)66-98(109)116(14,15)16)112(125)141(128,90-53-37-27-38-54-90)91-55-39-28-40-56-91)74-131-75-120(24-2,78-138-103(123)71-134-110-86(9)106(82(5)67-99(110)117(17,18)19)113(126)142(129,92-57-41-29-42-58-92)93-59-43-30-44-60-93)79-139-104(124)72-135-111-87(10)107(83(6)68-100(111)118(20,21)22)114(127)143(130,94-61-45-31-46-62-94)95-63-47-32-48-64-95/h25-68H,23-24,69-79H2,1-22H3.
What are the key properties of [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate?
[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate has a molecular weight of 2006.28 g/mol, XLogP of 23.04, 42 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate is sourced from PubChem (CID 155081843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).