(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate

C28H27F2NO3 — CID 23051967

IUPAC(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C28H27F2NO3/c1-2-3-4-5-6-7-18-33-24-15-12-21(13-16-24)20-8-10-22(11-9-20)28(32)34-25-17-14-23(19-31)26(29)27(25)30/h8-17H,2-7,18H2,1H3
InChIKeyUXSJMTCLEVFINT-UHFFFAOYSA-N
MW463.52 g/mol
LogP7.46
Rot. Bonds11

About (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate

(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate (PubChem CID 23051967) has the molecular formula C28H27F2NO3 and a molecular weight of 463.52 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
PubChem CID23051967
Molecular FormulaC28H27F2NO3
Molecular Weight463.52 g/mol
Exact Mass463.20
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C28H27F2NO3/c1-2-3-4-5-6-7-18-33-24-15-12-21(13-16-24)20-8-10-22(11-9-20)28(32)34-25-17-14-23(19-31)26(29)27(25)30/h8-17H,2-7,18H2,1H3
InChIKeyUXSJMTCLEVFINT-UHFFFAOYSA-N
XLogP7.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
CID 67896868
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate (CID 23051967) is (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate?
The InChIKey is UXSJMTCLEVFINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO3/c1-2-3-4-5-6-7-18-33-24-15-12-21(13-16-24)20-8-10-22(11-9-20)28(32)34-25-17-14-23(19-31)26(29)27(25)30/h8-17H,2-7,18H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate?
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate has a molecular weight of 463.52 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 23051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).