[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate

C31H40F4O6 — CID 139725408

IUPAC[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)c(F)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H40F4O6/c1-3-5-6-7-8-15-22-39-25-20-19-24(27(32)28(25)41-29(36)23-16-11-9-12-17-23)30(37)40-26(31(33,34)35)18-13-10-14-21-38-4-2/h9,11-12,16-17,19-20,26H,3-8,10,13-15,18,21-22H2,1-2H3/t26-/m1/s1
InChIKeyRWXKGSQTQPQUGV-AREMUKBSSA-N
MW584.65 g/mol
LogP8.47
Rot. Bonds19

About [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate

[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate (PubChem CID 139725408) has the molecular formula C31H40F4O6 and a molecular weight of 584.65 g/mol. Its IUPAC name is [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate
PubChem CID139725408
Molecular FormulaC31H40F4O6
Molecular Weight584.65 g/mol
Exact Mass584.28
IUPAC Name[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)c(F)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H40F4O6/c1-3-5-6-7-8-15-22-39-25-20-19-24(27(32)28(25)41-29(36)23-16-11-9-12-17-23)30(37)40-26(31(33,34)35)18-13-10-14-21-38-4-2/h9,11-12,16-17,19-20,26H,3-8,10,13-15,18,21-22H2,1-2H3/t26-/m1/s1
InChIKeyRWXKGSQTQPQUGV-AREMUKBSSA-N
XLogP8.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780

Frequently Asked Questions

What is the IUPAC name of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate?
The IUPAC name of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate (CID 139725408) is [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate.
What is the SMILES notation for [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate?
The canonical SMILES for [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)c(F)c1OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate?
The InChIKey is RWXKGSQTQPQUGV-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40F4O6/c1-3-5-6-7-8-15-22-39-25-20-19-24(27(32)28(25)41-29(36)23-16-11-9-12-17-23)30(37)40-26(31(33,34)35)18-13-10-14-21-38-4-2/h9,11-12,16-17,19-20,26H,3-8,10,13-15,18,21-22H2,1-2H3/t26-/m1/s1.
What are the key properties of [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate?
[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate has a molecular weight of 584.65 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate is sourced from PubChem (CID 139725408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).