(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate

C28H26F2O3 — CID 102018030

IUPAC(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C28H26F2O3/c1-2-3-4-5-6-17-32-26-15-11-22(12-16-26)8-7-21-9-13-23(14-10-21)28(31)33-27-19-24(29)18-25(30)20-27/h9-16,18-20H,2-6,17H2,1H3
InChIKeyNHEUIIARWCUYGI-UHFFFAOYSA-N
MW448.51 g/mol
LogP6.93
Rot. Bonds9

About (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate

(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate (PubChem CID 102018030) has the molecular formula C28H26F2O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
PubChem CID102018030
Molecular FormulaC28H26F2O3
Molecular Weight448.51 g/mol
Exact Mass448.19
IUPAC Name(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cc(F)cc(F)c3)cc2)cc1
InChIInChI=1S/C28H26F2O3/c1-2-3-4-5-6-17-32-26-15-11-22(12-16-26)8-7-21-9-13-23(14-10-21)28(31)33-27-19-24(29)18-25(30)20-27/h9-16,18-20H,2-6,17H2,1H3
InChIKeyNHEUIIARWCUYGI-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 56.93
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

(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate?
The IUPAC name of (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate (CID 102018030) is (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate?
The canonical SMILES for (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate is CCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cc(F)cc(F)c3)cc2)cc1.
What is the InChIKey of (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate?
The InChIKey is NHEUIIARWCUYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2O3/c1-2-3-4-5-6-17-32-26-15-11-22(12-16-26)8-7-21-9-13-23(14-10-21)28(31)33-27-19-24(29)18-25(30)20-27/h9-16,18-20H,2-6,17H2,1H3.
What are the key properties of (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate?
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate has a molecular weight of 448.51 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 102018030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).