ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane

C32H37F3O5 — CID 143874927

IUPACethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCOC(=O)COc1cc(Oc2ccc(C3CCC3)cc2)ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34O5.C2H3F3/c1-5-32-29(31)20-33-28-19-26(34-24-13-9-22(10-14-24)21-7-6-8-21)17-18-27(28)35-25-15-11-23(12-16-25)30(2,3)4;1-2(3,4)5/h9-19,21H,5-8,20H2,1-4H3;1H3
InChIKeyXIZUIBJXDFRFQE-UHFFFAOYSA-N
MW558.64 g/mol
LogP9.35
Rot. Bonds9

About ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane

ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane (PubChem CID 143874927) has the molecular formula C32H37F3O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
PubChem CID143874927
Molecular FormulaC32H37F3O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCOC(=O)COc1cc(Oc2ccc(C3CCC3)cc2)ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34O5.C2H3F3/c1-5-32-29(31)20-33-28-19-26(34-24-13-9-22(10-14-24)21-7-6-8-21)17-18-27(28)35-25-15-11-23(12-16-25)30(2,3)4;1-2(3,4)5/h9-19,21H,5-8,20H2,1-4H3;1H3
InChIKeyXIZUIBJXDFRFQE-UHFFFAOYSA-N
XLogP9.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane (CID 143874927) is ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane is CC(F)(F)F.CCOC(=O)COc1cc(Oc2ccc(C3CCC3)cc2)ccc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane?
The InChIKey is XIZUIBJXDFRFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5.C2H3F3/c1-5-32-29(31)20-33-28-19-26(34-24-13-9-22(10-14-24)21-7-6-8-21)17-18-27(28)35-25-15-11-23(12-16-25)30(2,3)4;1-2(3,4)5/h9-19,21H,5-8,20H2,1-4H3;1H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane?
ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane has a molecular weight of 558.64 g/mol, XLogP of 9.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane is sourced from PubChem (CID 143874927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).