6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate

C28H26FNO3 — CID 122665030

IUPAC6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2F)cc1
InChIInChI=1S/C28H26FNO3/c1-2-28(31)33-18-6-4-3-5-17-32-25-14-11-23(12-15-25)26-16-13-24(19-27(26)29)22-9-7-21(20-30)8-10-22/h2,7-16,19H,1,3-6,17-18H2
InChIKeyTVKAPWOHPPMGTF-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.70
Rot. Bonds11

About 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate

6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 122665030) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
PubChem CID122665030
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2F)cc1
InChIInChI=1S/C28H26FNO3/c1-2-28(31)33-18-6-4-3-5-17-32-25-14-11-23(12-15-25)26-16-13-24(19-27(26)29)22-9-7-21(20-30)8-10-22/h2,7-16,19H,1,3-6,17-18H2
InChIKeyTVKAPWOHPPMGTF-UHFFFAOYSA-N
XLogP6.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.70
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'}

Analyze 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 12040615
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate (CID 122665030) is 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2F)cc1.
What is the InChIKey of 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is TVKAPWOHPPMGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-2-28(31)33-18-6-4-3-5-17-32-25-14-11-23(12-15-25)26-16-13-24(19-27(26)29)22-9-7-21(20-30)8-10-22/h2,7-16,19H,1,3-6,17-18H2.
What are the key properties of 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 443.52 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 122665030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).