methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate

C58H80O14P2 — CID 59498736

IUPACmethyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OP(OCCOP(Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C58H80O14P2/c1-55(2,3)43-35-39(21-29-51(59)63-13)17-25-47(43)69-73(70-48-26-18-40(22-30-52(60)64-14)36-44(48)56(4,5)6)67-33-34-68-74(71-49-27-19-41(23-31-53(61)65-15)37-45(49)57(7,8)9)72-50-28-20-42(24-32-54(62)66-16)38-46(50)58(10,11)12/h17-20,25-28,35-38H,21-24,29-34H2,1-16H3
InChIKeyMGMQZMGFCBDIHI-UHFFFAOYSA-N
MW1063.21 g/mol
LogP13.40
Rot. Bonds25

About methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate

methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate (PubChem CID 59498736) has the molecular formula C58H80O14P2 and a molecular weight of 1063.21 g/mol. Its IUPAC name is methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate
PubChem CID59498736
Molecular FormulaC58H80O14P2
Molecular Weight1063.21 g/mol
Exact Mass1062.50
IUPAC Namemethyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OP(OCCOP(Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C58H80O14P2/c1-55(2,3)43-35-39(21-29-51(59)63-13)17-25-47(43)69-73(70-48-26-18-40(22-30-52(60)64-14)36-44(48)56(4,5)6)67-33-34-68-74(71-49-27-19-41(23-31-53(61)65-15)37-45(49)57(7,8)9)72-50-28-20-42(24-32-54(62)66-16)38-46(50)58(10,11)12/h17-20,25-28,35-38H,21-24,29-34H2,1-16H3
InChIKeyMGMQZMGFCBDIHI-UHFFFAOYSA-N
XLogP13.40
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.21
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate with MolForge

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Related Compounds

methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 3-[4-[2-[2-[2-bis[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy]ethoxy]ethoxy-[2,5-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-2,5-ditert-butylphenyl]propanoate
CID 59498726
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
2-hydroxyethyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 21199201
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
CID 115170243
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
methyl 2-[3-tert-butyl-4-[[3-tert-butyl-4-(2-methoxy-2-oxoethyl)phenoxy]-phenylphosphanyl]oxyphenyl]acetate;methyl 3-[3-tert-butyl-4-[[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-phenylphosphanyl]oxyphenyl]propanoate;methyl 2-(2-tert-butyl-4-diphenylphosphanyloxyphenyl)acetate;methyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-phenylphosphanyl]oxyphenyl]propanoate;methyl 2-(4-diphenylphosphanyloxyphenyl)acetate;methyl 3-[4-[[4-(3-methoxy-3-oxopropyl)phenoxy]-phenylphosphanyl]oxyphenyl]propanoate
CID 159623720
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate (CID 59498736) is methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate is COC(=O)CCc1ccc(OP(OCCOP(Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)Oc2ccc(CCC(=O)OC)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate?
The InChIKey is MGMQZMGFCBDIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H80O14P2/c1-55(2,3)43-35-39(21-29-51(59)63-13)17-25-47(43)69-73(70-48-26-18-40(22-30-52(60)64-14)36-44(48)56(4,5)6)67-33-34-68-74(71-49-27-19-41(23-31-53(61)65-15)37-45(49)57(7,8)9)72-50-28-20-42(24-32-54(62)66-16)38-46(50)58(10,11)12/h17-20,25-28,35-38H,21-24,29-34H2,1-16H3.
What are the key properties of methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate?
methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate has a molecular weight of 1063.21 g/mol, XLogP of 13.40, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate is sourced from PubChem (CID 59498736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).