ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate

C17H19NO4 — CID 10424937

IUPACethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCC(=O)C2C#N)cc1
InChIInChI=1S/C17H19NO4/c1-2-21-17(20)13-3-6-14(7-4-13)22-10-9-12-5-8-16(19)15(12)11-18/h3-4,6-7,12,15H,2,5,8-10H2,1H3
InChIKeyCVDRJESUMBJTET-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.75
Rot. Bonds6

About ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate

ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate (PubChem CID 10424937) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate
PubChem CID10424937
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCC(=O)C2C#N)cc1
InChIInChI=1S/C17H19NO4/c1-2-21-17(20)13-3-6-14(7-4-13)22-10-9-12-5-8-16(19)15(12)11-18/h3-4,6-7,12,15H,2,5,8-10H2,1H3
InChIKeyCVDRJESUMBJTET-UHFFFAOYSA-N
XLogP2.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(2,3-dimethoxy-1,4-dioxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)ethoxy]benzoate
CID 18348580
tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate
CID 11723972
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
CID 18670369
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CID 3706251
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-[2-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]ethoxy]benzoate
CID 66851471
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate (CID 10424937) is ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate is CCOC(=O)c1ccc(OCCC2CCC(=O)C2C#N)cc1.
What is the InChIKey of ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate?
The InChIKey is CVDRJESUMBJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-21-17(20)13-3-6-14(7-4-13)22-10-9-12-5-8-16(19)15(12)11-18/h3-4,6-7,12,15H,2,5,8-10H2,1H3.
What are the key properties of ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate?
ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate has a molecular weight of 301.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate is sourced from PubChem (CID 10424937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).