[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate

C40H53FO5 — CID 100918551

IUPAC[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C40H53FO5/c1-4-6-8-10-11-12-13-14-15-17-29-44-35-25-23-33(24-26-35)32-19-21-34(22-20-32)39(42)46-36-27-28-37(38(41)30-36)40(43)45-31(3)18-16-9-7-5-2/h19-28,30-31H,4-18,29H2,1-3H3/t31-/m1/s1
InChIKeyCKPDQHDWEPTGIS-WJOKGBTCSA-N
MW632.86 g/mol
LogP11.53
Rot. Bonds22

About [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate

[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 100918551) has the molecular formula C40H53FO5 and a molecular weight of 632.86 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
PubChem CID100918551
Molecular FormulaC40H53FO5
Molecular Weight632.86 g/mol
Exact Mass632.39
IUPAC Name[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C40H53FO5/c1-4-6-8-10-11-12-13-14-15-17-29-44-35-25-23-33(24-26-35)32-19-21-34(22-20-32)39(42)46-36-27-28-37(38(41)30-36)40(43)45-31(3)18-16-9-7-5-2/h19-28,30-31H,4-18,29H2,1-3H3/t31-/m1/s1
InChIKeyCKPDQHDWEPTGIS-WJOKGBTCSA-N
XLogP11.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 511.53
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'}

Analyze [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate with MolForge

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Related Compounds

[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
CID 101460929
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460928
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate (CID 100918551) is [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The InChIKey is CKPDQHDWEPTGIS-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H53FO5/c1-4-6-8-10-11-12-13-14-15-17-29-44-35-25-23-33(24-26-35)32-19-21-34(22-20-32)39(42)46-36-27-28-37(38(41)30-36)40(43)45-31(3)18-16-9-7-5-2/h19-28,30-31H,4-18,29H2,1-3H3/t31-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 632.86 g/mol, XLogP of 11.53, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 100918551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).