(4-cyano-2,3-difluorophenyl) 4-octylbenzoate

C22H23F2NO2 — CID 23052108

IUPAC(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C22H23F2NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)22(26)27-19-14-13-18(15-25)20(23)21(19)24/h9-14H,2-8H2,1H3
InChIKeyWYYUMKHXYMQVBK-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.96
Rot. Bonds9

About (4-cyano-2,3-difluorophenyl) 4-octylbenzoate

(4-cyano-2,3-difluorophenyl) 4-octylbenzoate (PubChem CID 23052108) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-octylbenzoate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
PubChem CID23052108
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2F)cc1
InChIInChI=1S/C22H23F2NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)22(26)27-19-14-13-18(15-25)20(23)21(19)24/h9-14H,2-8H2,1H3
InChIKeyWYYUMKHXYMQVBK-UHFFFAOYSA-N
XLogP5.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.96
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'}

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Related Compounds

[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
CID 23051969
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
CID 23052093
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-octylbenzoate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-octylbenzoate (CID 23052108) is (4-cyano-2,3-difluorophenyl) 4-octylbenzoate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-octylbenzoate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2F)cc1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-octylbenzoate?
The InChIKey is WYYUMKHXYMQVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)22(26)27-19-14-13-18(15-25)20(23)21(19)24/h9-14H,2-8H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-octylbenzoate?
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate has a molecular weight of 371.43 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-octylbenzoate is sourced from PubChem (CID 23052108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).