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

C20H21ClO4 — CID 146594268

IUPACmethyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)C(C)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClO4/c1-13(14(2)20(23)24-3)12-25-18-10-6-16(7-11-18)19(22)15-4-8-17(21)9-5-15/h4-11,13-14H,12H2,1-3H3
InChIKeyHPJINEKIYRHJCN-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.39
Rot. Bonds7

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

methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate (PubChem CID 146594268) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
PubChem CID146594268
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Namemethyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)C(C)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClO4/c1-13(14(2)20(23)24-3)12-25-18-10-6-16(7-11-18)19(22)15-4-8-17(21)9-5-15/h4-11,13-14H,12H2,1-3H3
InChIKeyHPJINEKIYRHJCN-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
CID 146594284
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
2-[4-(4-chlorobenzoyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 51141743
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
(4-chlorophenyl)-[4-(3-hydroxypropoxy)phenyl]methanone
CID 70878263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate?
The IUPAC name of methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate (CID 146594268) is methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate?
The canonical SMILES for methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate is COC(=O)C(C)C(C)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate?
The InChIKey is HPJINEKIYRHJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-13(14(2)20(23)24-3)12-25-18-10-6-16(7-11-18)19(22)15-4-8-17(21)9-5-15/h4-11,13-14H,12H2,1-3H3.
What are the key properties of methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate?
methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate has a molecular weight of 360.84 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate is sourced from PubChem (CID 146594268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).