methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate

C23H20Cl2O4 — CID 12531855

IUPACmethyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1cc(C)c(Cl)c(C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20Cl2O4/c1-14-12-20(13-15(2)21(14)25)29-22(23(26)27-3)16-4-8-18(9-5-16)28-19-10-6-17(24)7-11-19/h4-13,22H,1-3H3
InChIKeyGBDCQVBAHSILIW-UHFFFAOYSA-N
MW431.32 g/mol
LogP6.70
Rot. Bonds6

About methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate

methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (PubChem CID 12531855) has the molecular formula C23H20Cl2O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
PubChem CID12531855
Molecular FormulaC23H20Cl2O4
Molecular Weight431.32 g/mol
Exact Mass430.07
IUPAC Namemethyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1cc(C)c(Cl)c(C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20Cl2O4/c1-14-12-20(13-15(2)21(14)25)29-22(23(26)27-3)16-4-8-18(9-5-16)28-19-10-6-17(24)7-11-19/h4-13,22H,1-3H3
InChIKeyGBDCQVBAHSILIW-UHFFFAOYSA-N
XLogP6.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (CID 12531855) is methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is COC(=O)C(Oc1cc(C)c(Cl)c(C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The InChIKey is GBDCQVBAHSILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O4/c1-14-12-20(13-15(2)21(14)25)29-22(23(26)27-3)16-4-8-18(9-5-16)28-19-10-6-17(24)7-11-19/h4-13,22H,1-3H3.
What are the key properties of methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate has a molecular weight of 431.32 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3,5-dimethylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is sourced from PubChem (CID 12531855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).