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

C25H24Cl2O4 — CID 12531857

IUPACmethyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C(C)(C)C)cc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24Cl2O4/c1-25(2,3)17-7-14-22(21(27)15-17)31-23(24(28)29-4)16-5-10-19(11-6-16)30-20-12-8-18(26)9-13-20/h5-15,23H,1-4H3
InChIKeySHAAYHVHYPEYPB-UHFFFAOYSA-N
MW459.37 g/mol
LogP7.38
Rot. Bonds6

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

methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (PubChem CID 12531857) has the molecular formula C25H24Cl2O4 and a molecular weight of 459.37 g/mol. Its IUPAC name is methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
PubChem CID12531857
Molecular FormulaC25H24Cl2O4
Molecular Weight459.37 g/mol
Exact Mass458.11
IUPAC Namemethyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C(C)(C)C)cc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24Cl2O4/c1-25(2,3)17-7-14-22(21(27)15-17)31-23(24(28)29-4)16-5-10-19(11-6-16)30-20-12-8-18(26)9-13-20/h5-15,23H,1-4H3
InChIKeySHAAYHVHYPEYPB-UHFFFAOYSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (CID 12531857) is methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is COC(=O)C(Oc1ccc(C(C)(C)C)cc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The InChIKey is SHAAYHVHYPEYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2O4/c1-25(2,3)17-7-14-22(21(27)15-17)31-23(24(28)29-4)16-5-10-19(11-6-16)30-20-12-8-18(26)9-13-20/h5-15,23H,1-4H3.
What are the key properties of methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate has a molecular weight of 459.37 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butyl-2-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is sourced from PubChem (CID 12531857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).