[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate

C40H51F3O5 — CID 101153379

IUPAC[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(C(=O)O[C@@H](C)CCCCCC)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C40H51F3O5/c1-4-6-8-10-11-12-13-14-15-17-27-46-33-25-23-31(24-26-33)30-19-21-32(22-20-30)39(44)48-35-28-34(36(41)38(43)37(35)42)40(45)47-29(3)18-16-9-7-5-2/h19-26,28-29H,4-18,27H2,1-3H3/t29-/m0/s1
InChIKeyVFRNNJCSCMFWBW-LJAQVGFWSA-N
MW668.84 g/mol
LogP11.81
Rot. Bonds22

About [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate

[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate (PubChem CID 101153379) has the molecular formula C40H51F3O5 and a molecular weight of 668.84 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
PubChem CID101153379
Molecular FormulaC40H51F3O5
Molecular Weight668.84 g/mol
Exact Mass668.37
IUPAC Name[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(C(=O)O[C@@H](C)CCCCCC)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C40H51F3O5/c1-4-6-8-10-11-12-13-14-15-17-27-46-33-25-23-31(24-26-33)30-19-21-32(22-20-30)39(44)48-35-28-34(36(41)38(43)37(35)42)40(45)47-29(3)18-16-9-7-5-2/h19-26,28-29H,4-18,27H2,1-3H3/t29-/m0/s1
InChIKeyVFRNNJCSCMFWBW-LJAQVGFWSA-N
XLogP11.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate with MolForge

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Related Compounds

[(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
[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
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
CID 18950140
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate?
The IUPAC name of [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate (CID 101153379) is [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate?
The canonical SMILES for [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(C(=O)O[C@@H](C)CCCCCC)c(F)c(F)c3F)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate?
The InChIKey is VFRNNJCSCMFWBW-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H51F3O5/c1-4-6-8-10-11-12-13-14-15-17-27-46-33-25-23-31(24-26-33)30-19-21-32(22-20-30)39(44)48-35-28-34(36(41)38(43)37(35)42)40(45)47-29(3)18-16-9-7-5-2/h19-26,28-29H,4-18,27H2,1-3H3/t29-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate?
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate has a molecular weight of 668.84 g/mol, XLogP of 11.81, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate is sourced from PubChem (CID 101153379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).