2-oxopropyl 2-(2-cyanophenyl)benzoate

C17H13NO3 — CID 7520288

IUPAC2-oxopropyl 2-(2-cyanophenyl)benzoate
SMILESCC(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C17H13NO3/c1-12(19)11-21-17(20)16-9-5-4-8-15(16)14-7-3-2-6-13(14)10-18/h2-9H,11H2,1H3
InChIKeyLNQAWARYOHKOPE-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.97
Rot. Bonds4

About 2-oxopropyl 2-(2-cyanophenyl)benzoate

2-oxopropyl 2-(2-cyanophenyl)benzoate (PubChem CID 7520288) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-oxopropyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name2-oxopropyl 2-(2-cyanophenyl)benzoate
PubChem CID7520288
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-oxopropyl 2-(2-cyanophenyl)benzoate
SMILESCC(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C17H13NO3/c1-12(19)11-21-17(20)16-9-5-4-8-15(16)14-7-3-2-6-13(14)10-18/h2-9H,11H2,1H3
InChIKeyLNQAWARYOHKOPE-UHFFFAOYSA-N
XLogP2.97
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8540007
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8701813
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(2-cyanophenyl)benzoate
CID 9309799
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522796
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8539979
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522833
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of 2-oxopropyl 2-(2-cyanophenyl)benzoate (CID 7520288) is 2-oxopropyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for 2-oxopropyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for 2-oxopropyl 2-(2-cyanophenyl)benzoate is CC(=O)COC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of 2-oxopropyl 2-(2-cyanophenyl)benzoate?
The InChIKey is LNQAWARYOHKOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-12(19)11-21-17(20)16-9-5-4-8-15(16)14-7-3-2-6-13(14)10-18/h2-9H,11H2,1H3.
What are the key properties of 2-oxopropyl 2-(2-cyanophenyl)benzoate?
2-oxopropyl 2-(2-cyanophenyl)benzoate has a molecular weight of 279.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7520288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).