(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate

C28H29F2NO2 — CID 19005402

IUPAC(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
SMILESCCCCCCCCC1=CC=C(c2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2)CC1
InChIInChI=1S/C28H29F2NO2/c1-2-3-4-5-6-7-8-20-9-13-22(14-10-20)23-17-25(29)27(26(30)18-23)28(32)33-24-15-11-21(19-31)12-16-24/h9,11-13,15-18H,2-8,10,14H2,1H3
InChIKeyJFEWHDOZOYGSGF-UHFFFAOYSA-N
MW449.54 g/mol
LogP7.91
Rot. Bonds10

About (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate

(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate (PubChem CID 19005402) has the molecular formula C28H29F2NO2 and a molecular weight of 449.54 g/mol. Its IUPAC name is (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
PubChem CID19005402
Molecular FormulaC28H29F2NO2
Molecular Weight449.54 g/mol
Exact Mass449.22
IUPAC Name(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
SMILESCCCCCCCCC1=CC=C(c2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2)CC1
InChIInChI=1S/C28H29F2NO2/c1-2-3-4-5-6-7-8-20-9-13-22(14-10-20)23-17-25(29)27(26(30)18-23)28(32)33-24-15-11-21(19-31)12-16-24/h9,11-13,15-18H,2-8,10,14H2,1H3
InChIKeyJFEWHDOZOYGSGF-UHFFFAOYSA-N
XLogP7.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate 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

4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile
CID 19005630
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
CID 19005447
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate?
The IUPAC name of (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate (CID 19005402) is (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate?
The canonical SMILES for (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate is CCCCCCCCC1=CC=C(c2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2)CC1.
What is the InChIKey of (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate?
The InChIKey is JFEWHDOZOYGSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO2/c1-2-3-4-5-6-7-8-20-9-13-22(14-10-20)23-17-25(29)27(26(30)18-23)28(32)33-24-15-11-21(19-31)12-16-24/h9,11-13,15-18H,2-8,10,14H2,1H3.
What are the key properties of (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate?
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate has a molecular weight of 449.54 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate is sourced from PubChem (CID 19005402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).