[4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate

C37H40O6 — CID 66697978

IUPAC[4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate
SMILESCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H40O6/c1-35(2,3)25-9-17-29(18-10-25)40-33(38)42-31-21-13-27(14-22-31)37(7,8)28-15-23-32(24-16-28)43-34(39)41-30-19-11-26(12-20-30)36(4,5)6/h9-24H,1-8H3
InChIKeyUZYFLDYXXKASTR-UHFFFAOYSA-N
MW580.72 g/mol
LogP9.76
Rot. Bonds6

About [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate

[4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate (PubChem CID 66697978) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate.

Molecular Properties

Compound Name[4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate
PubChem CID66697978
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name[4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate
SMILESCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H40O6/c1-35(2,3)25-9-17-29(18-10-25)40-33(38)42-31-21-13-27(14-22-31)37(7,8)28-15-23-32(24-16-28)43-34(39)41-30-19-11-26(12-20-30)36(4,5)6/h9-24H,1-8H3
InChIKeyUZYFLDYXXKASTR-UHFFFAOYSA-N
XLogP9.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate?
The IUPAC name of [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate (CID 66697978) is [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate.
What is the SMILES notation for [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate?
The canonical SMILES for [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate is CC(C)(C)c1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate?
The InChIKey is UZYFLDYXXKASTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O6/c1-35(2,3)25-9-17-29(18-10-25)40-33(38)42-31-21-13-27(14-22-31)37(7,8)28-15-23-32(24-16-28)43-34(39)41-30-19-11-26(12-20-30)36(4,5)6/h9-24H,1-8H3.
What are the key properties of [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate?
[4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate has a molecular weight of 580.72 g/mol, XLogP of 9.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-tert-butylphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] (4-tert-butylphenyl) carbonate is sourced from PubChem (CID 66697978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).