[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate

C36H45FO4 — CID 15123955

IUPAC[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CF)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H45FO4/c1-3-5-7-9-10-11-13-28-15-17-29(18-16-28)30-19-21-31(22-20-30)35(38)40-33-25-23-32(24-26-33)36(39)41-34(27-37)14-12-8-6-4-2/h15-26,34H,3-14,27H2,1-2H3
InChIKeyKNXGUMWEPVIVPJ-UHFFFAOYSA-N
MW560.75 g/mol
LogP9.94
Rot. Bonds18

About [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate

[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate (PubChem CID 15123955) has the molecular formula C36H45FO4 and a molecular weight of 560.75 g/mol. Its IUPAC name is [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
PubChem CID15123955
Molecular FormulaC36H45FO4
Molecular Weight560.75 g/mol
Exact Mass560.33
IUPAC Name[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CF)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H45FO4/c1-3-5-7-9-10-11-13-28-15-17-29(18-16-28)30-19-21-31(22-20-30)35(38)40-33-25-23-32(24-26-33)36(39)41-34(27-37)14-12-8-6-4-2/h15-26,34H,3-14,27H2,1-2H3
InChIKeyKNXGUMWEPVIVPJ-UHFFFAOYSA-N
XLogP9.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
CID 19013929
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539

Frequently Asked Questions

What is the IUPAC name of [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate?
The IUPAC name of [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate (CID 15123955) is [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate.
What is the SMILES notation for [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate?
The canonical SMILES for [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CF)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate?
The InChIKey is KNXGUMWEPVIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FO4/c1-3-5-7-9-10-11-13-28-15-17-29(18-16-28)30-19-21-31(22-20-30)35(38)40-33-25-23-32(24-26-33)36(39)41-34(27-37)14-12-8-6-4-2/h15-26,34H,3-14,27H2,1-2H3.
What are the key properties of [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate?
[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate has a molecular weight of 560.75 g/mol, XLogP of 9.94, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 15123955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).