methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate

C27H21ClO4 — CID 12531849

IUPACmethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate
SMILESCOC(=O)C(Oc1cccc(-c2ccccc2)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClO4/c1-30-27(29)26(32-25-9-5-8-21(18-25)19-6-3-2-4-7-19)20-10-14-23(15-11-20)31-24-16-12-22(28)13-17-24/h2-18,26H,1H3
InChIKeyQMUDSUMZBHXBDK-UHFFFAOYSA-N
MW444.91 g/mol
LogP7.09
Rot. Bonds7

About methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate

methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate (PubChem CID 12531849) has the molecular formula C27H21ClO4 and a molecular weight of 444.91 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate
PubChem CID12531849
Molecular FormulaC27H21ClO4
Molecular Weight444.91 g/mol
Exact Mass444.11
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate
SMILESCOC(=O)C(Oc1cccc(-c2ccccc2)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClO4/c1-30-27(29)26(32-25-9-5-8-21(18-25)19-6-3-2-4-7-19)20-10-14-23(15-11-20)31-24-16-12-22(28)13-17-24/h2-18,26H,1H3
InChIKeyQMUDSUMZBHXBDK-UHFFFAOYSA-N
XLogP7.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 57.09
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-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate (CID 12531849) is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate is COC(=O)C(Oc1cccc(-c2ccccc2)c1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate?
The InChIKey is QMUDSUMZBHXBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClO4/c1-30-27(29)26(32-25-9-5-8-21(18-25)19-6-3-2-4-7-19)20-10-14-23(15-11-20)31-24-16-12-22(28)13-17-24/h2-18,26H,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate?
methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate has a molecular weight of 444.91 g/mol, XLogP of 7.09, 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-chlorophenoxy)phenyl]-2-(3-phenylphenoxy)acetate is sourced from PubChem (CID 12531849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).