ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate

C19H17NO3 — CID 20532025

IUPACethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H17NO3/c1-3-23-18(22)19(2,13-20)16-11-7-10-15(12-16)17(21)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3
InChIKeyDQKSLMAJRVMMEI-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate

ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate (PubChem CID 20532025) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
PubChem CID20532025
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H17NO3/c1-3-23-18(22)19(2,13-20)16-11-7-10-15(12-16)17(21)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3
InChIKeyDQKSLMAJRVMMEI-UHFFFAOYSA-N
XLogP3.26
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
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methyl 2-(3-benzoylphenyl)-2-methylpropanoate
CID 54260282
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
2-(3-benzoylphenyl)-2-hydroxypropanoic acid;ethane
CID 143590159
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate?
The IUPAC name of ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate (CID 20532025) is ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate?
The InChIKey is DQKSLMAJRVMMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-23-18(22)19(2,13-20)16-11-7-10-15(12-16)17(21)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate?
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate has a molecular weight of 307.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate is sourced from PubChem (CID 20532025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).