ethyl 4-(4-cyanobenzoyl)benzoate

C17H13NO3 — CID 11471481

IUPACethyl 4-(4-cyanobenzoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-2-21-17(20)15-9-7-14(8-10-15)16(19)13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3
InChIKeyCPGUNLWFDOETHR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-(4-cyanobenzoyl)benzoate

ethyl 4-(4-cyanobenzoyl)benzoate (PubChem CID 11471481) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 4-(4-cyanobenzoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-cyanobenzoyl)benzoate
PubChem CID11471481
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Nameethyl 4-(4-cyanobenzoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-2-21-17(20)15-9-7-14(8-10-15)16(19)13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3
InChIKeyCPGUNLWFDOETHR-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

ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
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ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
cyanomethyl 4-cyanobenzoate
CID 147259846
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
pentyl 4-cyanobenzoate
CID 531615
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanobenzoyl)benzoate?
The IUPAC name of ethyl 4-(4-cyanobenzoyl)benzoate (CID 11471481) is ethyl 4-(4-cyanobenzoyl)benzoate.
What is the SMILES notation for ethyl 4-(4-cyanobenzoyl)benzoate?
The canonical SMILES for ethyl 4-(4-cyanobenzoyl)benzoate is CCOC(=O)c1ccc(C(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of ethyl 4-(4-cyanobenzoyl)benzoate?
The InChIKey is CPGUNLWFDOETHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-2-21-17(20)15-9-7-14(8-10-15)16(19)13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(4-cyanobenzoyl)benzoate?
ethyl 4-(4-cyanobenzoyl)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 ethyl 4-(4-cyanobenzoyl)benzoate is sourced from PubChem (CID 11471481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).