[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate

C36H50F2O3 — CID 67857218

IUPAC[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
SMILESC=CCC(c1ccc(OC(=O)c2ccc(OCCCCCCCC)c(F)c2F)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C36H50F2O3/c1-4-7-9-10-11-13-26-40-33-25-24-32(34(37)35(33)38)36(39)41-30-22-20-29(21-23-30)31(14-6-3)28-18-16-27(17-19-28)15-12-8-5-2/h6,20-25,27-28,31H,3-5,7-19,26H2,1-2H3
InChIKeyQFOZYMDXHXGURH-UHFFFAOYSA-N
MW568.79 g/mol
LogP10.97
Rot. Bonds18

About [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate

[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate (PubChem CID 67857218) has the molecular formula C36H50F2O3 and a molecular weight of 568.79 g/mol. Its IUPAC name is [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
PubChem CID67857218
Molecular FormulaC36H50F2O3
Molecular Weight568.79 g/mol
Exact Mass568.37
IUPAC Name[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
SMILESC=CCC(c1ccc(OC(=O)c2ccc(OCCCCCCCC)c(F)c2F)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C36H50F2O3/c1-4-7-9-10-11-13-26-40-33-25-24-32(34(37)35(33)38)36(39)41-30-22-20-29(21-23-30)31(14-6-3)28-18-16-27(17-19-28)15-12-8-5-2/h6,20-25,27-28,31H,3-5,7-19,26H2,1-2H3
InChIKeyQFOZYMDXHXGURH-UHFFFAOYSA-N
XLogP10.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate
CID 177459709
1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate?
The IUPAC name of [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate (CID 67857218) is [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate.
What is the SMILES notation for [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate?
The canonical SMILES for [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate is C=CCC(c1ccc(OC(=O)c2ccc(OCCCCCCCC)c(F)c2F)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate?
The InChIKey is QFOZYMDXHXGURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2O3/c1-4-7-9-10-11-13-26-40-33-25-24-32(34(37)35(33)38)36(39)41-30-22-20-29(21-23-30)31(14-6-3)28-18-16-27(17-19-28)15-12-8-5-2/h6,20-25,27-28,31H,3-5,7-19,26H2,1-2H3.
What are the key properties of [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate?
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate has a molecular weight of 568.79 g/mol, XLogP of 10.97, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate is sourced from PubChem (CID 67857218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).