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

C25H25ClO4 — CID 12531845

IUPACmethyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClO4/c1-25(2,3)18-7-13-22(14-8-18)30-23(24(27)28-4)17-5-11-20(12-6-17)29-21-15-9-19(26)10-16-21/h5-16,23H,1-4H3
InChIKeyLGZZVALEYOJJDH-UHFFFAOYSA-N
MW424.92 g/mol
LogP6.72
Rot. Bonds6

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

methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (PubChem CID 12531845) has the molecular formula C25H25ClO4 and a molecular weight of 424.92 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
PubChem CID12531845
Molecular FormulaC25H25ClO4
Molecular Weight424.92 g/mol
Exact Mass424.14
IUPAC Namemethyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClO4/c1-25(2,3)18-7-13-22(14-8-18)30-23(24(27)28-4)17-5-11-20(12-6-17)29-21-15-9-19(26)10-16-21/h5-16,23H,1-4H3
InChIKeyLGZZVALEYOJJDH-UHFFFAOYSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531856
methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
CID 131711333
methyl 3-[4-(4-chlorophenoxy)phenyl]-3,3-difluoro-2-hydroxypropanoate
CID 146201623
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)acetate
CID 10335827
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate
CID 97305505
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
CID 4121287
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
(2S)-2-(4-bromophenoxy)-2-(4-chlorophenyl)acetic acid
CID 124505606
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate (CID 12531845) is methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is COC(=O)C(Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
The InChIKey is LGZZVALEYOJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO4/c1-25(2,3)18-7-13-22(14-8-18)30-23(24(27)28-4)17-5-11-20(12-6-17)29-21-15-9-19(26)10-16-21/h5-16,23H,1-4H3.
What are the key properties of methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate?
methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate has a molecular weight of 424.92 g/mol, XLogP of 6.72, 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-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate is sourced from PubChem (CID 12531845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).