3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate

C21H18N2O6 — CID 7503561

IUPAC3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H18N2O6/c22-12-16-2-6-18(7-3-16)28-14-20(24)26-10-1-11-27-21(25)15-29-19-8-4-17(13-23)5-9-19/h2-9H,1,10-11,14-15H2
InChIKeyYZPDXBZKTAOFOA-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.36
Rot. Bonds10

About 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate

3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate (PubChem CID 7503561) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate
PubChem CID7503561
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H18N2O6/c22-12-16-2-6-18(7-3-16)28-14-20(24)26-10-1-11-27-21(25)15-29-19-8-4-17(13-23)5-9-19/h2-9H,1,10-11,14-15H2
InChIKeyYZPDXBZKTAOFOA-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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Related Compounds

Cyhalofop-butyl
CID 180089
Ethyl (p-tolyloxy)acetate
CID 4047281
4-Benzyloxybenzonitrile
CID 561371
Cyhalofop
CID 15118048
Benzonitrile, 4,4'-oxybis-
CID 81004
(4-Cyano-2-cyclohexylphenoxy)acetic acid
CID 11586961
Acetic acid, 2-(4-cyanophenoxy)-, ethyl ester
CID 207426
2-(4-Cyanophenoxy)acetic acid
CID 736097
(1-Oxo-1-phenylpropan-2-yl) 2-(4-cyanophenoxy)acetate
CID 16578468
[(5-Cyanobiphenyl-2-yl)oxy]acetic acid
CID 11482181
Malononitrile, (p-(benzyloxy)benzylidene)-
CID 33804
1,3-Bis(4-methylphenoxy)-2-propanone
CID 198362

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate (CID 7503561) is 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate is N#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate?
The InChIKey is YZPDXBZKTAOFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c22-12-16-2-6-18(7-3-16)28-14-20(24)26-10-1-11-27-21(25)15-29-19-8-4-17(13-23)5-9-19/h2-9H,1,10-11,14-15H2.
What are the key properties of 3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate?
3-[2-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-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-(4-cyanophenoxy)acetyl]oxypropyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 7503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).