methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate

C31H36O4 — CID 12531894

IUPACmethyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H36O4/c1-31(2,3)25-14-20-27(21-15-25)34-26-18-12-24(13-19-26)29(30(32)33-4)35-28-16-10-23(11-17-28)22-8-6-5-7-9-22/h10-22,29H,5-9H2,1-4H3
InChIKeyCPDWLKRMMSVJCC-UHFFFAOYSA-N
MW472.63 g/mol
LogP8.12
Rot. Bonds7

About methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate

methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate (PubChem CID 12531894) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate
PubChem CID12531894
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Namemethyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H36O4/c1-31(2,3)25-14-20-27(21-15-25)34-26-18-12-24(13-19-26)29(30(32)33-4)35-28-16-10-23(11-17-28)22-8-6-5-7-9-22/h10-22,29H,5-9H2,1-4H3
InChIKeyCPDWLKRMMSVJCC-UHFFFAOYSA-N
XLogP8.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate?
The IUPAC name of methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate (CID 12531894) is methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate.
What is the SMILES notation for methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate?
The canonical SMILES for methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate is COC(=O)C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate?
The InChIKey is CPDWLKRMMSVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-31(2,3)25-14-20-27(21-15-25)34-26-18-12-24(13-19-26)29(30(32)33-4)35-28-16-10-23(11-17-28)22-8-6-5-7-9-22/h10-22,29H,5-9H2,1-4H3.
What are the key properties of methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate?
methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate has a molecular weight of 472.63 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-tert-butylphenoxy)phenyl]-2-(4-cyclohexylphenoxy)acetate is sourced from PubChem (CID 12531894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).