4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate

C22H21NO3 — CID 20615357

IUPAC4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-2-22(24)26-16-4-3-15-25-21-13-11-19(12-14-21)6-5-18-7-9-20(17-23)10-8-18/h2,5-14H,1,3-4,15-16H2/b6-5+
InChIKeyXKKGIXYSXYBIID-AATRIKPKSA-N
MW347.41 g/mol
LogP4.62
Rot. Bonds9

About 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate

4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate (PubChem CID 20615357) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
PubChem CID20615357
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-2-22(24)26-16-4-3-15-25-21-13-11-19(12-14-21)6-5-18-7-9-20(17-23)10-8-18/h2,5-14H,1,3-4,15-16H2/b6-5+
InChIKeyXKKGIXYSXYBIID-AATRIKPKSA-N
XLogP4.62
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate (CID 20615357) is 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate?
The InChIKey is XKKGIXYSXYBIID-AATRIKPKSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-22(24)26-16-4-3-15-25-21-13-11-19(12-14-21)6-5-18-7-9-20(17-23)10-8-18/h2,5-14H,1,3-4,15-16H2/b6-5+.
What are the key properties of 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate?
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 20615357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).