methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate

C21H23ClO4 — CID 146594284

IUPACmethyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)C(C)COc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClO4/c1-14(15(2)21(24)25-3)13-26-19-10-6-17(7-11-19)20(23)12-16-4-8-18(22)9-5-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyOKOJSNGFPUUORE-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.59
Rot. Bonds8

About methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate

methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate (PubChem CID 146594284) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
PubChem CID146594284
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Namemethyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)C(C)COc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClO4/c1-14(15(2)21(24)25-3)13-26-19-10-6-17(7-11-19)20(23)12-16-4-8-18(22)9-5-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyOKOJSNGFPUUORE-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
CID 146594268
[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid
CID 146594323
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
2-(4-chlorophenyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132651656
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
3-[4-[2-(4-chlorophenyl)acetyl]phenoxy]propanoic acid
CID 146594189
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
CID 146593972
methyl 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate?
The IUPAC name of methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate (CID 146594284) is methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate?
The canonical SMILES for methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate is COC(=O)C(C)C(C)COc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate?
The InChIKey is OKOJSNGFPUUORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-14(15(2)21(24)25-3)13-26-19-10-6-17(7-11-19)20(23)12-16-4-8-18(22)9-5-16/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate?
methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate has a molecular weight of 374.86 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate is sourced from PubChem (CID 146594284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).