[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate

C37H41F5O3 — CID 102373137

IUPAC[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C#Cc2cc(F)c(OC(=O)c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H41F5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-44-30-20-18-27(19-21-30)16-17-28-23-33(40)36(34(41)24-28)45-37(43)29-25-31(38)35(42)32(39)26-29/h18-21,23-26H,2-15,22H2,1H3
InChIKeyHWJZASDQLZHDNP-UHFFFAOYSA-N
MW628.72 g/mol
LogP10.86
Rot. Bonds18

About [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate

[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate (PubChem CID 102373137) has the molecular formula C37H41F5O3 and a molecular weight of 628.72 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
PubChem CID102373137
Molecular FormulaC37H41F5O3
Molecular Weight628.72 g/mol
Exact Mass628.30
IUPAC Name[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C#Cc2cc(F)c(OC(=O)c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H41F5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-44-30-20-18-27(19-21-30)16-17-28-23-33(40)36(34(41)24-28)45-37(43)29-25-31(38)35(42)32(39)26-29/h18-21,23-26H,2-15,22H2,1H3
InChIKeyHWJZASDQLZHDNP-UHFFFAOYSA-N
XLogP10.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 510.86
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_2', '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-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-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate?
The IUPAC name of [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate (CID 102373137) is [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate.
What is the SMILES notation for [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate?
The canonical SMILES for [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate is CCCCCCCCCCCCCCCCOc1ccc(C#Cc2cc(F)c(OC(=O)c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate?
The InChIKey is HWJZASDQLZHDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-44-30-20-18-27(19-21-30)16-17-28-23-33(40)36(34(41)24-28)45-37(43)29-25-31(38)35(42)32(39)26-29/h18-21,23-26H,2-15,22H2,1H3.
What are the key properties of [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate?
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate has a molecular weight of 628.72 g/mol, XLogP of 10.86, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate is sourced from PubChem (CID 102373137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).