7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate

C23H25NO3 — CID 67732052

IUPAC7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H25NO3/c1-2-23(25)27-17-7-5-3-4-6-16-26-22-14-12-21(13-15-22)20-10-8-19(18-24)9-11-20/h2,8-15H,1,3-7,16-17H2
InChIKeyAPEIMROWUYKTML-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.28
Rot. Bonds11

About 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate

7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate (PubChem CID 67732052) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate.

Molecular Properties

Compound Name7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
PubChem CID67732052
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H25NO3/c1-2-23(25)27-17-7-5-3-4-6-16-26-22-14-12-21(13-15-22)20-10-8-19(18-24)9-11-20/h2,8-15H,1,3-7,16-17H2
InChIKeyAPEIMROWUYKTML-UHFFFAOYSA-N
XLogP5.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.28
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'}

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Related Compounds

8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(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
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate?
The IUPAC name of 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate (CID 67732052) is 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate.
What is the SMILES notation for 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate?
The canonical SMILES for 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate is C=CC(=O)OCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate?
The InChIKey is APEIMROWUYKTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-23(25)27-17-7-5-3-4-6-16-26-22-14-12-21(13-15-22)20-10-8-19(18-24)9-11-20/h2,8-15H,1,3-7,16-17H2.
What are the key properties of 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate?
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate is sourced from PubChem (CID 67732052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).