[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate

C18H15NO3 — CID 18076172

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H15NO3/c1-12-6-8-15(9-7-12)17(20)13(2)22-18(21)16-5-3-4-14(10-16)11-19/h3-10,13H,1-2H3
InChIKeyJDFWAKFRUQTBPC-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.29
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 18076172) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
PubChem CID18076172
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H15NO3/c1-12-6-8-15(9-7-12)17(20)13(2)22-18(21)16-5-3-4-14(10-16)11-19/h3-10,13H,1-2H3
InChIKeyJDFWAKFRUQTBPC-UHFFFAOYSA-N
XLogP3.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate (CID 18076172) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate is Cc1ccc(C(=O)C(C)OC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
The InChIKey is JDFWAKFRUQTBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-6-8-15(9-7-12)17(20)13(2)22-18(21)16-5-3-4-14(10-16)11-19/h3-10,13H,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 293.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 18076172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).