3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate

C20H19NO4 — CID 166069259

IUPAC3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)Oc1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19NO4/c1-3-20(22)23-13-12-15(2)24-17-8-10-19(11-9-17)25-18-6-4-16(14-21)5-7-18/h3-11,15H,1,12-13H2,2H3
InChIKeyFITJUJNCGARTRZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.24
Rot. Bonds8

About 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate

3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate (PubChem CID 166069259) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate
PubChem CID166069259
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)Oc1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19NO4/c1-3-20(22)23-13-12-15(2)24-17-8-10-19(11-9-17)25-18-6-4-16(14-21)5-7-18/h3-11,15H,1,12-13H2,2H3
InChIKeyFITJUJNCGARTRZ-UHFFFAOYSA-N
XLogP4.24
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyanophenoxy)pentanehydrazide
CID 63574803
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
CID 20566704
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate?
The IUPAC name of 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate (CID 166069259) is 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate?
The canonical SMILES for 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate is C=CC(=O)OCCC(C)Oc1ccc(Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate?
The InChIKey is FITJUJNCGARTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-20(22)23-13-12-15(2)24-17-8-10-19(11-9-17)25-18-6-4-16(14-21)5-7-18/h3-11,15H,1,12-13H2,2H3.
What are the key properties of 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate?
3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenoxy)phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 166069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).