[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate

C43H55O8P — CID 118527911

IUPAC[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C43H55O8P/c1-26-16-18-36(28(3)20-26)49-52(50-37-19-17-27(2)21-29(37)4)51-39-33(23-31(46-15)25-35(39)42(8,9)10)32-22-30(45-14)24-34(41(5,6)7)38(32)47-40(44)48-43(11,12)13/h16-25H,1-15H3
InChIKeyJOHYPLISMPKTJE-UHFFFAOYSA-N
MW730.88 g/mol
LogP12.28
Rot. Bonds10

About [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate

[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate (PubChem CID 118527911) has the molecular formula C43H55O8P and a molecular weight of 730.88 g/mol. Its IUPAC name is [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
PubChem CID118527911
Molecular FormulaC43H55O8P
Molecular Weight730.88 g/mol
Exact Mass730.36
IUPAC Name[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C43H55O8P/c1-26-16-18-36(28(3)20-26)49-52(50-37-19-17-27(2)21-29(37)4)51-39-33(23-31(46-15)25-35(39)42(8,9)10)32-22-30(45-14)24-34(41(5,6)7)38(32)47-40(44)48-43(11,12)13/h16-25H,1-15H3
InChIKeyJOHYPLISMPKTJE-UHFFFAOYSA-N
XLogP12.28
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', '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(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
The IUPAC name of [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate (CID 118527911) is [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
The canonical SMILES for [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
The InChIKey is JOHYPLISMPKTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55O8P/c1-26-16-18-36(28(3)20-26)49-52(50-37-19-17-27(2)21-29(37)4)51-39-33(23-31(46-15)25-35(39)42(8,9)10)32-22-30(45-14)24-34(41(5,6)7)38(32)47-40(44)48-43(11,12)13/h16-25H,1-15H3.
What are the key properties of [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate has a molecular weight of 730.88 g/mol, XLogP of 12.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate is sourced from PubChem (CID 118527911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).