[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate

C33H46F2O3 — CID 19767216

IUPAC[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(CCCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C33H46F2O3/c1-3-5-7-9-10-12-24-37-30-23-22-29(31(34)32(30)35)26-18-20-28(21-19-26)38-33(36)27-16-14-25(15-17-27)13-11-8-6-4-2/h18-23,25,27H,3-17,24H2,1-2H3
InChIKeyPILSLLKXHHTSAW-UHFFFAOYSA-N
MW528.72 g/mol
LogP10.05
Rot. Bonds16

About [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate

[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 19767216) has the molecular formula C33H46F2O3 and a molecular weight of 528.72 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
PubChem CID19767216
Molecular FormulaC33H46F2O3
Molecular Weight528.72 g/mol
Exact Mass528.34
IUPAC Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(CCCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C33H46F2O3/c1-3-5-7-9-10-12-24-37-30-23-22-29(31(34)32(30)35)26-18-20-28(21-19-26)38-33(36)27-16-14-25(15-17-27)13-11-8-6-4-2/h18-23,25,27H,3-17,24H2,1-2H3
InChIKeyPILSLLKXHHTSAW-UHFFFAOYSA-N
XLogP10.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 510.05
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'}

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Related Compounds

(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
CID 20665383
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate (CID 19767216) is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCC(CCCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is PILSLLKXHHTSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2O3/c1-3-5-7-9-10-12-24-37-30-23-22-29(31(34)32(30)35)26-18-20-28(21-19-26)38-33(36)27-16-14-25(15-17-27)13-11-8-6-4-2/h18-23,25,27H,3-17,24H2,1-2H3.
What are the key properties of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 10.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 19767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).