[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate

C38H47FO8 — CID 101460934

IUPAC[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C38H47FO8/c1-4-6-7-8-9-10-11-12-24-44-32-19-17-30(18-20-32)29-13-15-31(16-14-29)37(41)47-33-21-22-34(35(39)27-33)38(42)46-28(3)36(40)45-26-25-43-23-5-2/h13-22,27-28H,4-12,23-26H2,1-3H3/t28-/m0/s1
InChIKeyZYRLCOOQORFFQM-NDEPHWFRSA-N
MW650.78 g/mol
LogP8.75
Rot. Bonds21

About [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate

[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 101460934) has the molecular formula C38H47FO8 and a molecular weight of 650.78 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
PubChem CID101460934
Molecular FormulaC38H47FO8
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Name[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C38H47FO8/c1-4-6-7-8-9-10-11-12-24-44-32-19-17-30(18-20-32)29-13-15-31(16-14-29)37(41)47-33-21-22-34(35(39)27-33)38(42)46-28(3)36(40)45-26-25-43-23-5-2/h13-22,27-28H,4-12,23-26H2,1-3H3/t28-/m0/s1
InChIKeyZYRLCOOQORFFQM-NDEPHWFRSA-N
XLogP8.75
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460937
[(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
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate (CID 101460934) is [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCOCCC)c(F)c3)cc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
The InChIKey is ZYRLCOOQORFFQM-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H47FO8/c1-4-6-7-8-9-10-11-12-24-44-32-19-17-30(18-20-32)29-13-15-31(16-14-29)37(41)47-33-21-22-34(35(39)27-33)38(42)46-28(3)36(40)45-26-25-43-23-5-2/h13-22,27-28H,4-12,23-26H2,1-3H3/t28-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate?
[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 650.78 g/mol, XLogP of 8.75, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 101460934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).