4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate

C21H19NO5 — CID 58234140

IUPAC4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19NO5/c1-2-20(23)25-13-3-4-14-26-21(24)27-19-11-9-18(10-12-19)17-7-5-16(15-22)6-8-17/h2,5-12H,1,3-4,13-14H2
InChIKeyPQFNGZBOEZITRE-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate

4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate (PubChem CID 58234140) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
PubChem CID58234140
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19NO5/c1-2-20(23)25-13-3-4-14-26-21(24)27-19-11-9-18(10-12-19)17-7-5-16(15-22)6-8-17/h2,5-12H,1,3-4,13-14H2
InChIKeyPQFNGZBOEZITRE-UHFFFAOYSA-N
XLogP4.25
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate?
The IUPAC name of 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate (CID 58234140) is 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate.
What is the SMILES notation for 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate?
The canonical SMILES for 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate?
The InChIKey is PQFNGZBOEZITRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-20(23)25-13-3-4-14-26-21(24)27-19-11-9-18(10-12-19)17-7-5-16(15-22)6-8-17/h2,5-12H,1,3-4,13-14H2.
What are the key properties of 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate?
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate is sourced from PubChem (CID 58234140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).