3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine

C28H33O4P — CID 129016375

IUPAC3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C)cc2c1op(Oc1cccc(C(C)(C)C)c1)oc1cc(C(C)(C)C)ccc12
InChIInChI=1S/C28H33O4P/c1-18-14-23-22-13-12-20(28(5,6)7)17-24(22)31-33(32-26(23)25(15-18)29-8)30-21-11-9-10-19(16-21)27(2,3)4/h9-17H,1-8H3
InChIKeyJQHXJFMKKIQQLU-UHFFFAOYSA-N
MW464.54 g/mol
LogP9.04
Rot. Bonds3

About 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine

3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 129016375) has the molecular formula C28H33O4P and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID129016375
Molecular FormulaC28H33O4P
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C)cc2c1op(Oc1cccc(C(C)(C)C)c1)oc1cc(C(C)(C)C)ccc12
InChIInChI=1S/C28H33O4P/c1-18-14-23-22-13-12-20(28(5,6)7)17-24(22)31-33(32-26(23)25(15-18)29-8)30-21-11-9-10-19(16-21)27(2,3)4/h9-17H,1-8H3
InChIKeyJQHXJFMKKIQQLU-UHFFFAOYSA-N
XLogP9.04
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine (CID 129016375) is 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C)cc2c1op(Oc1cccc(C(C)(C)C)c1)oc1cc(C(C)(C)C)ccc12.
What is the InChIKey of 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is JQHXJFMKKIQQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33O4P/c1-18-14-23-22-13-12-20(28(5,6)7)17-24(22)31-33(32-26(23)25(15-18)29-8)30-21-11-9-10-19(16-21)27(2,3)4/h9-17H,1-8H3.
What are the key properties of 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine?
3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 464.54 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(3-tert-butylphenoxy)-8-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 129016375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).