(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate

C27H24F2O3 — CID 102018045

IUPAC(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
SMILESCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C27H24F2O3/c1-2-3-4-5-19-31-23-17-13-21(14-18-23)10-9-20-11-15-22(16-12-20)27(30)32-26-24(28)7-6-8-25(26)29/h6-8,11-18H,2-5,19H2,1H3
InChIKeyMSZIIRIFFBQYOF-UHFFFAOYSA-N
MW434.48 g/mol
LogP6.54
Rot. Bonds8

About (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate

(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate (PubChem CID 102018045) has the molecular formula C27H24F2O3 and a molecular weight of 434.48 g/mol. Its IUPAC name is (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
PubChem CID102018045
Molecular FormulaC27H24F2O3
Molecular Weight434.48 g/mol
Exact Mass434.17
IUPAC Name(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
SMILESCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C27H24F2O3/c1-2-3-4-5-19-31-23-17-13-21(14-18-23)10-9-20-11-15-22(16-12-20)27(30)32-26-24(28)7-6-8-25(26)29/h6-8,11-18H,2-5,19H2,1H3
InChIKeyMSZIIRIFFBQYOF-UHFFFAOYSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 56.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate?
The IUPAC name of (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate (CID 102018045) is (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate?
The canonical SMILES for (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate is CCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3c(F)cccc3F)cc2)cc1.
What is the InChIKey of (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate?
The InChIKey is MSZIIRIFFBQYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O3/c1-2-3-4-5-19-31-23-17-13-21(14-18-23)10-9-20-11-15-22(16-12-20)27(30)32-26-24(28)7-6-8-25(26)29/h6-8,11-18H,2-5,19H2,1H3.
What are the key properties of (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate?
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate has a molecular weight of 434.48 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 102018045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).