[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate

C24H25NO4 — CID 20586865

IUPAC[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
SMILESC=CC(=O)OCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H25NO4/c1-2-23(26)28-17-7-5-3-4-6-8-24(27)29-22-15-13-21(14-16-22)20-11-9-19(18-25)10-12-20/h2,9-16H,1,3-8,17H2
InChIKeyWTYCQKIYDYSAAC-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.20
Rot. Bonds11

About [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate

[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate (PubChem CID 20586865) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
PubChem CID20586865
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
SMILESC=CC(=O)OCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H25NO4/c1-2-23(26)28-17-7-5-3-4-6-8-24(27)29-22-15-13-21(14-16-22)20-11-9-19(18-25)10-12-20/h2,9-16H,1,3-8,17H2
InChIKeyWTYCQKIYDYSAAC-UHFFFAOYSA-N
XLogP5.20
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
CID 166069257
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate (CID 20586865) is [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate is C=CC(=O)OCCCCCCCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate?
The InChIKey is WTYCQKIYDYSAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-2-23(26)28-17-7-5-3-4-6-8-24(27)29-22-15-13-21(14-16-22)20-11-9-19(18-25)10-12-20/h2,9-16H,1,3-8,17H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate?
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate has a molecular weight of 391.47 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate is sourced from PubChem (CID 20586865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).