ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate

C20H21ClO4 — CID 59846848

IUPACethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C(Cc2ccc(Cl)cc2)C(C)=O)c1
InChIInChI=1S/C20H21ClO4/c1-3-24-20(23)13-25-18-6-4-5-16(12-18)19(14(2)22)11-15-7-9-17(21)10-8-15/h4-10,12,19H,3,11,13H2,1-2H3
InChIKeyDZKVOXCDQKUQSP-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.20
Rot. Bonds8

About ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate

ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate (PubChem CID 59846848) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
PubChem CID59846848
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C(Cc2ccc(Cl)cc2)C(C)=O)c1
InChIInChI=1S/C20H21ClO4/c1-3-24-20(23)13-25-18-6-4-5-16(12-18)19(14(2)22)11-15-7-9-17(21)10-8-15/h4-10,12,19H,3,11,13H2,1-2H3
InChIKeyDZKVOXCDQKUQSP-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
[[3-(2-ethoxy-2-oxoethoxy)phenyl]-hydroxymethyl]-hydroxy-oxophosphanium
CID 154463591
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953456
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594688
acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
CID 169229765
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate (CID 59846848) is ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate is CCOC(=O)COc1cccc(C(Cc2ccc(Cl)cc2)C(C)=O)c1.
What is the InChIKey of ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate?
The InChIKey is DZKVOXCDQKUQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-3-24-20(23)13-25-18-6-4-5-16(12-18)19(14(2)22)11-15-7-9-17(21)10-8-15/h4-10,12,19H,3,11,13H2,1-2H3.
What are the key properties of ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate?
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate has a molecular weight of 360.84 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate is sourced from PubChem (CID 59846848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).