[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate

C29H32F4O3 — CID 100951426

IUPAC[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C29H32F4O3/c1-3-5-6-18-35-28-26(32)24(30)23(25(31)27(28)33)17-12-20-10-15-22(16-11-20)36-29(34)21-13-8-19(7-4-2)9-14-21/h10-11,15-16,19,21H,3-9,13-14,18H2,1-2H3
InChIKeyVYYCTYBWUKPQHU-UHFFFAOYSA-N
MW504.56 g/mol
LogP7.72
Rot. Bonds9

About [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate

[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 100951426) has the molecular formula C29H32F4O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID100951426
Molecular FormulaC29H32F4O3
Molecular Weight504.56 g/mol
Exact Mass504.23
IUPAC Name[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C29H32F4O3/c1-3-5-6-18-35-28-26(32)24(30)23(25(31)27(28)33)17-12-20-10-15-22(16-11-20)36-29(34)21-13-8-19(7-4-2)9-14-21/h10-11,15-16,19,21H,3-9,13-14,18H2,1-2H3
InChIKeyVYYCTYBWUKPQHU-UHFFFAOYSA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.72
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

[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57162710
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate (CID 100951426) is [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate is CCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)c(F)c1F.
What is the InChIKey of [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is VYYCTYBWUKPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4O3/c1-3-5-6-18-35-28-26(32)24(30)23(25(31)27(28)33)17-12-20-10-15-22(16-11-20)36-29(34)21-13-8-19(7-4-2)9-14-21/h10-11,15-16,19,21H,3-9,13-14,18H2,1-2H3.
What are the key properties of [4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 7.72, 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-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 100951426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).