cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C17H20N2O6 — CID 7969980

IUPACcyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC#N)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C17H20N2O6/c1-2-23-15-11-13(17(21)24-8-5-18)3-4-14(15)25-12-16(20)19-6-9-22-10-7-19/h3-4,11H,2,6-10,12H2,1H3
InChIKeyGQLFNVINBVJMKL-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.00
Rot. Bonds7

About cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 7969980) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

Compound Namecyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
PubChem CID7969980
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namecyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC#N)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C17H20N2O6/c1-2-23-15-11-13(17(21)24-8-5-18)3-4-14(15)25-12-16(20)19-6-9-22-10-7-19/h3-4,11H,2,6-10,12H2,1H3
InChIKeyGQLFNVINBVJMKL-UHFFFAOYSA-N
XLogP1.00
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
phenacyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 18281736
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
(2,3-dimethoxyphenyl)methyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 24980785
[(3R)-2-oxooxolan-3-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7485301
N-cyclopropyl-3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 9165476
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7277925
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4796403
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The IUPAC name of cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 7969980) is cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.
What is the SMILES notation for cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The canonical SMILES for cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is CCOc1cc(C(=O)OCC#N)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The InChIKey is GQLFNVINBVJMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-2-23-15-11-13(17(21)24-8-5-18)3-4-14(15)25-12-16(20)19-6-9-22-10-7-19/h3-4,11H,2,6-10,12H2,1H3.
What are the key properties of cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 348.36 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 7969980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).