methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate

C29H33ClO4 — CID 12531858

IUPACmethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate
SMILESCOC(=O)C(Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33ClO4/c1-28(2,3)20-16-21(29(4,5)6)18-25(17-20)34-26(27(31)32-7)19-8-12-23(13-9-19)33-24-14-10-22(30)11-15-24/h8-18,26H,1-7H3
InChIKeyMQHWNCSROVMAER-UHFFFAOYSA-N
MW481.03 g/mol
LogP8.02
Rot. Bonds6

About methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate

methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate (PubChem CID 12531858) has the molecular formula C29H33ClO4 and a molecular weight of 481.03 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate
PubChem CID12531858
Molecular FormulaC29H33ClO4
Molecular Weight481.03 g/mol
Exact Mass480.21
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate
SMILESCOC(=O)C(Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33ClO4/c1-28(2,3)20-16-21(29(4,5)6)18-25(17-20)34-26(27(31)32-7)19-8-12-23(13-9-19)33-24-14-10-22(30)11-15-24/h8-18,26H,1-7H3
InChIKeyMQHWNCSROVMAER-UHFFFAOYSA-N
XLogP8.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.03
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate (CID 12531858) is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate is COC(=O)C(Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate?
The InChIKey is MQHWNCSROVMAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClO4/c1-28(2,3)20-16-21(29(4,5)6)18-25(17-20)34-26(27(31)32-7)19-8-12-23(13-9-19)33-24-14-10-22(30)11-15-24/h8-18,26H,1-7H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate?
methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,5-ditert-butylphenoxy)acetate has a molecular weight of 481.03 g/mol, XLogP of 8.02, 6 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-(3,5-ditert-butylphenoxy)acetate is sourced from PubChem (CID 12531858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).