[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate

C36H51FO5 — CID 19083476

IUPAC[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
SMILESCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCCCCC4CCCC4)c(F)c3)cc2)OC1
InChIInChI=1S/C36H51FO5/c1-2-3-4-5-6-10-17-29-26-40-36(41-27-29)30-18-21-32(22-19-30)42-35(38)31-20-23-34(33(37)25-31)39-24-13-8-7-9-14-28-15-11-12-16-28/h18-23,25,28-29,36H,2-17,24,26-27H2,1H3
InChIKeyJIDQHXWGHYCWPU-UHFFFAOYSA-N
MW582.80 g/mol
LogP9.98
Rot. Bonds18

About [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate

[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate (PubChem CID 19083476) has the molecular formula C36H51FO5 and a molecular weight of 582.80 g/mol. Its IUPAC name is [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate.

Molecular Properties

Compound Name[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
PubChem CID19083476
Molecular FormulaC36H51FO5
Molecular Weight582.80 g/mol
Exact Mass582.37
IUPAC Name[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
SMILESCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCCCCC4CCCC4)c(F)c3)cc2)OC1
InChIInChI=1S/C36H51FO5/c1-2-3-4-5-6-10-17-29-26-40-36(41-27-29)30-18-21-32(22-19-30)42-35(38)31-20-23-34(33(37)25-31)39-24-13-8-7-9-14-28-15-11-12-16-28/h18-23,25,28-29,36H,2-17,24,26-27H2,1H3
InChIKeyJIDQHXWGHYCWPU-UHFFFAOYSA-N
XLogP9.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67884636
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
CID 67884747
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102326764
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920

Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate?
The IUPAC name of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate (CID 19083476) is [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate.
What is the SMILES notation for [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate?
The canonical SMILES for [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate is CCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCCCCC4CCCC4)c(F)c3)cc2)OC1.
What is the InChIKey of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate?
The InChIKey is JIDQHXWGHYCWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FO5/c1-2-3-4-5-6-10-17-29-26-40-36(41-27-29)30-18-21-32(22-19-30)42-35(38)31-20-23-34(33(37)25-31)39-24-13-8-7-9-14-28-15-11-12-16-28/h18-23,25,28-29,36H,2-17,24,26-27H2,1H3.
What are the key properties of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate?
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate has a molecular weight of 582.80 g/mol, XLogP of 9.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate is sourced from PubChem (CID 19083476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).