3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate

C21H18N2O6 — CID 18267345

IUPAC3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N
InChIInChI=1S/C21H18N2O6/c22-12-16-6-1-3-8-18(16)28-14-20(24)26-10-5-11-27-21(25)15-29-19-9-4-2-7-17(19)13-23/h1-4,6-9H,5,10-11,14-15H2
InChIKeyKUILPQZYMYIYQM-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.36
Rot. Bonds10

About 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate

3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate (PubChem CID 18267345) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate
PubChem CID18267345
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N
InChIInChI=1S/C21H18N2O6/c22-12-16-6-1-3-8-18(16)28-14-20(24)26-10-5-11-27-21(25)15-29-19-9-4-2-7-17(19)13-23/h1-4,6-9H,5,10-11,14-15H2
InChIKeyKUILPQZYMYIYQM-UHFFFAOYSA-N
XLogP2.36
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate?
The IUPAC name of 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate (CID 18267345) is 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate?
The canonical SMILES for 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate is N#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N.
What is the InChIKey of 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate?
The InChIKey is KUILPQZYMYIYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c22-12-16-6-1-3-8-18(16)28-14-20(24)26-10-5-11-27-21(25)15-29-19-9-4-2-7-17(19)13-23/h1-4,6-9H,5,10-11,14-15H2.
What are the key properties of 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate?
3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate has a molecular weight of 394.38 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanophenoxy)acetyl]oxypropyl 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 18267345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).