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

C32H38F4O3 — CID 100951436

IUPAC[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H38F4O3/c1-3-5-7-9-21-38-31-29(35)27(33)26(28(34)30(31)36)20-15-23-13-18-25(19-14-23)39-32(37)24-16-11-22(12-17-24)10-8-6-4-2/h13-14,18-19,22,24H,3-12,16-17,21H2,1-2H3
InChIKeyDSPIBRLMHFNFRM-UHFFFAOYSA-N
MW546.65 g/mol
LogP8.89
Rot. Bonds12

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

[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 100951436) has the molecular formula C32H38F4O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID100951436
Molecular FormulaC32H38F4O3
Molecular Weight546.65 g/mol
Exact Mass546.28
IUPAC Name[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H38F4O3/c1-3-5-7-9-21-38-31-29(35)27(33)26(28(34)30(31)36)20-15-23-13-18-25(19-14-23)39-32(37)24-16-11-22(12-17-24)10-8-6-4-2/h13-14,18-19,22,24H,3-12,16-17,21H2,1-2H3
InChIKeyDSPIBRLMHFNFRM-UHFFFAOYSA-N
XLogP8.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 58.89
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'}

Analyze [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 100951426
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57162710
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 100951436) is [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCCOc1c(F)c(F)c(C#Cc2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is DSPIBRLMHFNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4O3/c1-3-5-7-9-21-38-31-29(35)27(33)26(28(34)30(31)36)20-15-23-13-18-25(19-14-23)39-32(37)24-16-11-22(12-17-24)10-8-6-4-2/h13-14,18-19,22,24H,3-12,16-17,21H2,1-2H3.
What are the key properties of [4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 8.89, 12 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-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 100951436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).