2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate

C21H21NO5 — CID 46793890

IUPAC2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESN#Cc1ccc(OCCOC(=O)c2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H21NO5/c22-14-16-3-7-18(8-4-16)25-12-13-26-21(23)17-5-9-19(10-6-17)27-15-20-2-1-11-24-20/h3-10,20H,1-2,11-13,15H2
InChIKeyAXZCSNGMRHDVCA-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.35
Rot. Bonds8

About 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate

2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 46793890) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID46793890
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESN#Cc1ccc(OCCOC(=O)c2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H21NO5/c22-14-16-3-7-18(8-4-16)25-12-13-26-21(23)17-5-9-19(10-6-17)27-15-20-2-1-11-24-20/h3-10,20H,1-2,11-13,15H2
InChIKeyAXZCSNGMRHDVCA-UHFFFAOYSA-N
XLogP3.35
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46794010
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
2-(4-cyanophenoxy)-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 51076291
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445435
4-[2-(oxolan-2-ylmethoxy)ethoxy]benzoic acid
CID 43532303
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate (CID 46793890) is 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate is N#Cc1ccc(OCCOC(=O)c2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is AXZCSNGMRHDVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c22-14-16-3-7-18(8-4-16)25-12-13-26-21(23)17-5-9-19(10-6-17)27-15-20-2-1-11-24-20/h3-10,20H,1-2,11-13,15H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate?
2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 367.40 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 46793890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).