[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate

C28H23F5O3 — CID 101051795

IUPAC[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate
SMILESCCCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)c3cccc(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H23F5O3/c1-2-3-4-5-6-16-35-27-25(32)23(30)22(24(31)26(27)33)15-12-18-10-13-21(14-11-18)36-28(34)19-8-7-9-20(29)17-19/h7-11,13-14,17H,2-6,16H2,1H3
InChIKeyNIYFMSMTLCJXSI-UHFFFAOYSA-N
MW502.48 g/mol
LogP7.35
Rot. Bonds9

About [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate

[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate (PubChem CID 101051795) has the molecular formula C28H23F5O3 and a molecular weight of 502.48 g/mol. Its IUPAC name is [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate
PubChem CID101051795
Molecular FormulaC28H23F5O3
Molecular Weight502.48 g/mol
Exact Mass502.16
IUPAC Name[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate
SMILESCCCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)c3cccc(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H23F5O3/c1-2-3-4-5-6-16-35-27-25(32)23(30)22(24(31)26(27)33)15-12-18-10-13-21(14-11-18)36-28(34)19-8-7-9-20(29)17-19/h7-11,13-14,17H,2-6,16H2,1H3
InChIKeyNIYFMSMTLCJXSI-UHFFFAOYSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene
CID 101091223
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol
CID 122666384
[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 100951426
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate (CID 101051795) is [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate is CCCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)c3cccc(F)c3)cc2)c(F)c1F.
What is the InChIKey of [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate?
The InChIKey is NIYFMSMTLCJXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5O3/c1-2-3-4-5-6-16-35-27-25(32)23(30)22(24(31)26(27)33)15-12-18-10-13-21(14-11-18)36-28(34)19-8-7-9-20(29)17-19/h7-11,13-14,17H,2-6,16H2,1H3.
What are the key properties of [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate?
[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate has a molecular weight of 502.48 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 101051795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).