[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate

C37H47FO5 — CID 54456207

IUPAC[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCC(C)C)c(F)c3)cc2)cc1
InChIInChI=1S/C37H47FO5/c1-5-6-7-8-9-10-11-12-25-41-32-21-19-30(20-22-32)29-15-17-31(18-16-29)36(39)43-33-23-24-34(35(38)26-33)37(40)42-28(4)14-13-27(2)3/h15-24,26-28H,5-14,25H2,1-4H3/t28-/m1/s1
InChIKeyWYJAOJBMVKBYQS-MUUNZHRXSA-N
MW590.78 g/mol
LogP10.21
Rot. Bonds18

About [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate

[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 54456207) has the molecular formula C37H47FO5 and a molecular weight of 590.78 g/mol. Its IUPAC name is [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
PubChem CID54456207
Molecular FormulaC37H47FO5
Molecular Weight590.78 g/mol
Exact Mass590.34
IUPAC Name[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCC(C)C)c(F)c3)cc2)cc1
InChIInChI=1S/C37H47FO5/c1-5-6-7-8-9-10-11-12-25-41-32-21-19-30(20-22-32)29-15-17-31(18-16-29)36(39)43-33-23-24-34(35(38)26-33)37(40)42-28(4)14-13-27(2)3/h15-24,26-28H,5-14,25H2,1-4H3/t28-/m1/s1
InChIKeyWYJAOJBMVKBYQS-MUUNZHRXSA-N
XLogP10.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 510.21
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

[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[(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)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The IUPAC name of [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate (CID 54456207) is [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate.
What is the SMILES notation for [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The canonical SMILES for [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCC(C)C)c(F)c3)cc2)cc1.
What is the InChIKey of [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The InChIKey is WYJAOJBMVKBYQS-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H47FO5/c1-5-6-7-8-9-10-11-12-25-41-32-21-19-30(20-22-32)29-15-17-31(18-16-29)36(39)43-33-23-24-34(35(38)26-33)37(40)42-28(4)14-13-27(2)3/h15-24,26-28H,5-14,25H2,1-4H3/t28-/m1/s1.
What are the key properties of [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 590.78 g/mol, XLogP of 10.21, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 54456207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).