[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate

C20H19NO3 — CID 2103856

IUPAC[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
SMILESCCCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-3-4-15-5-9-17(10-6-15)19(22)14(2)24-20(23)18-11-7-16(13-21)8-12-18/h5-12,14H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyXLWCGXBJNSJXNF-AWEZNQCLSA-N
MW321.38 g/mol
LogP3.94
Rot. Bonds6

About [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate

[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate (PubChem CID 2103856) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
PubChem CID2103856
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
SMILESCCCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-3-4-15-5-9-17(10-6-15)19(22)14(2)24-20(23)18-11-7-16(13-21)8-12-18/h5-12,14H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyXLWCGXBJNSJXNF-AWEZNQCLSA-N
XLogP3.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
octan-2-yl 4-cyanobenzoate
CID 582576
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate (CID 2103856) is [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate is CCCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate?
The InChIKey is XLWCGXBJNSJXNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-4-15-5-9-17(10-6-15)19(22)14(2)24-20(23)18-11-7-16(13-21)8-12-18/h5-12,14H,3-4H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate?
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate has a molecular weight of 321.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 2103856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).