2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate

C78H77O15P3 — CID 138551163

IUPAC2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
SMILESCCC(COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)(COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C78H77O15P3/c1-11-78(48-91-66(79)45-88-72-54(5)42-51(2)69(57(72)8)75(82)94(85,60-30-18-12-19-31-60)61-32-20-13-21-33-61,49-92-67(80)46-89-73-55(6)43-52(3)70(58(73)9)76(83)95(86,62-34-22-14-23-35-62)63-36-24-15-25-37-63)50-93-68(81)47-90-74-56(7)44-53(4)71(59(74)10)77(84)96(87,64-38-26-16-27-39-64)65-40-28-17-29-41-65/h12-44H,11,45-50H2,1-10H3
InChIKeyDABQVIJDNWEVKW-UHFFFAOYSA-N
MW1347.38 g/mol
LogP13.49
Rot. Bonds28

About 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate

2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate (PubChem CID 138551163) has the molecular formula C78H77O15P3 and a molecular weight of 1347.38 g/mol. Its IUPAC name is 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
PubChem CID138551163
Molecular FormulaC78H77O15P3
Molecular Weight1347.38 g/mol
Exact Mass1346.45
IUPAC Name2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
SMILESCCC(COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)(COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C78H77O15P3/c1-11-78(48-91-66(79)45-88-72-54(5)42-51(2)69(57(72)8)75(82)94(85,60-30-18-12-19-31-60)61-32-20-13-21-33-61,49-92-67(80)46-89-73-55(6)43-52(3)70(58(73)9)76(83)95(86,62-34-22-14-23-35-62)63-36-24-15-25-37-63)50-93-68(81)47-90-74-56(7)44-53(4)71(59(74)10)77(84)96(87,64-38-26-16-27-39-64)65-40-28-17-29-41-65/h12-44H,11,45-50H2,1-10H3
InChIKeyDABQVIJDNWEVKW-UHFFFAOYSA-N
XLogP13.49
TPSA209.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.38
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
The IUPAC name of 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate (CID 138551163) is 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate is CCC(COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)(COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C)COC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
The InChIKey is DABQVIJDNWEVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H77O15P3/c1-11-78(48-91-66(79)45-88-72-54(5)42-51(2)69(57(72)8)75(82)94(85,60-30-18-12-19-31-60)61-32-20-13-21-33-61,49-92-67(80)46-89-73-55(6)43-52(3)70(58(73)9)76(83)95(86,62-34-22-14-23-35-62)63-36-24-15-25-37-63)50-93-68(81)47-90-74-56(7)44-53(4)71(59(74)10)77(84)96(87,64-38-26-16-27-39-64)65-40-28-17-29-41-65/h12-44H,11,45-50H2,1-10H3.
What are the key properties of 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate has a molecular weight of 1347.38 g/mol, XLogP of 13.49, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 138551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).