[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate

C20H19NO4 — CID 9141040

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H19NO4/c1-13-4-5-14(2)18(10-13)20(23)15(3)25-19(22)12-24-17-8-6-16(11-21)7-9-17/h4-10,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyGERQAECQBLGCKO-OAHLLOKOSA-N
MW337.38 g/mol
LogP3.37
Rot. Bonds6

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate (PubChem CID 9141040) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
PubChem CID9141040
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H19NO4/c1-13-4-5-14(2)18(10-13)20(23)15(3)25-19(22)12-24-17-8-6-16(11-21)7-9-17/h4-10,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyGERQAECQBLGCKO-OAHLLOKOSA-N
XLogP3.37
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140911
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141078
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9140965
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814705
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 2078238
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771032
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7842738
[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate (CID 9141040) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate is Cc1ccc(C)c(C(=O)[C@@H](C)OC(=O)COc2ccc(C#N)cc2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The InChIKey is GERQAECQBLGCKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-4-5-14(2)18(10-13)20(23)15(3)25-19(22)12-24-17-8-6-16(11-21)7-9-17/h4-10,15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate has a molecular weight of 337.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9141040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).