methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate

C28H23ClO5 — CID 12531853

IUPACmethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClO5/c1-31-28(30)27(21-7-11-24(12-8-21)33-25-13-9-22(29)10-14-25)34-26-17-15-23(16-18-26)32-19-20-5-3-2-4-6-20/h2-18,27H,19H2,1H3
InChIKeyYVOWLTDQVBWCHN-UHFFFAOYSA-N
MW474.94 g/mol
LogP7.00
Rot. Bonds9

About methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate

methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate (PubChem CID 12531853) has the molecular formula C28H23ClO5 and a molecular weight of 474.94 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate
PubChem CID12531853
Molecular FormulaC28H23ClO5
Molecular Weight474.94 g/mol
Exact Mass474.12
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClO5/c1-31-28(30)27(21-7-11-24(12-8-21)33-25-13-9-22(29)10-14-25)34-26-17-15-23(16-18-26)32-19-20-5-3-2-4-6-20/h2-18,27H,19H2,1H3
InChIKeyYVOWLTDQVBWCHN-UHFFFAOYSA-N
XLogP7.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate (CID 12531853) is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate is COC(=O)C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate?
The InChIKey is YVOWLTDQVBWCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClO5/c1-31-28(30)27(21-7-11-24(12-8-21)33-25-13-9-22(29)10-14-25)34-26-17-15-23(16-18-26)32-19-20-5-3-2-4-6-20/h2-18,27H,19H2,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate?
methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate has a molecular weight of 474.94 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(4-phenylmethoxyphenoxy)acetate is sourced from PubChem (CID 12531853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).