[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C19H17NO4 — CID 9140911

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H17NO4/c1-13-3-4-14(2)17(9-13)18(21)11-24-19(22)12-23-16-7-5-15(10-20)6-8-16/h3-9H,11-12H2,1-2H3
InChIKeyCMZDLVXMFXCVKC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.98
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140911) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140911
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H17NO4/c1-13-3-4-14(2)17(9-13)18(21)11-24-19(22)12-23-16-7-5-15(10-20)6-8-16/h3-9H,11-12H2,1-2H3
InChIKeyCMZDLVXMFXCVKC-UHFFFAOYSA-N
XLogP2.98
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2407523
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141040
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274969
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 9140926
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212983
2-(4-bromophenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 55027185
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
1-(2,5-dimethylphenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624137

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 9140911) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate is Cc1ccc(C)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is CMZDLVXMFXCVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13-3-4-14(2)17(9-13)18(21)11-24-19(22)12-23-16-7-5-15(10-20)6-8-16/h3-9H,11-12H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 323.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).