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

C21H16Cl2O4 — CID 12531843

IUPACmethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16Cl2O4/c1-25-21(24)20(27-19-12-6-16(23)7-13-19)14-2-8-17(9-3-14)26-18-10-4-15(22)5-11-18/h2-13,20H,1H3
InChIKeyKJWXRQYNWDVHBK-UHFFFAOYSA-N
MW403.26 g/mol
LogP6.08
Rot. Bonds6

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

methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (PubChem CID 12531843) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
PubChem CID12531843
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Namemethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16Cl2O4/c1-25-21(24)20(27-19-12-6-16(23)7-13-19)14-2-8-17(9-3-14)26-18-10-4-15(22)5-11-18/h2-13,20H,1H3
InChIKeyKJWXRQYNWDVHBK-UHFFFAOYSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Fenofibrate
CID 3339
Beclobrate
CID 51348
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
CID 11460087
SD-43775
CID 48080
Fenirofibrate
CID 68715
(r)-3-{4-[3-(4-Chloro-2-phenoxy-phenoxy)-butoxy]-2-fluoro-phenyl}-propionic acid
CID 16085987
Butyric acid, 2-(4-(4-chlorobenzyl)phenoxy)-2-methyl-, methyl ester, (+-)-
CID 51344
2-(4-Chlorophenoxy)-3-phenylpropanoic acid
CID 10356116
2-(4-(4-Chlorophenyl)oxy)-2-phenylacetic acid
CID 3082950
Methyl 3-[2-(4-chlorophenoxy)ethoxy]-2-phenylacrylate
CID 1798806
(+/-)-2-(4-Chlorophenoxy)-3-(3-phenoxyphenyl)propanoic acid
CID 25110733
(+/-)-2-(4-Chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 25110744

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (CID 12531843) is methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is COC(=O)C(Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The InChIKey is KJWXRQYNWDVHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c1-25-21(24)20(27-19-12-6-16(23)7-13-19)14-2-8-17(9-3-14)26-18-10-4-15(22)5-11-18/h2-13,20H,1H3.
What are the key properties of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate has a molecular weight of 403.26 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is sourced from PubChem (CID 12531843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).