1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate

C32H40F4O5 — CID 19792974

IUPAC1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
SMILESC=CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(CCCCCC)C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C32H40F4O5/c1-3-5-7-9-10-11-12-14-22-39-25-18-16-24(17-19-25)30(37)40-26-20-21-27(28(33)23-26)31(38)41-29(32(34,35)36)15-13-8-6-4-2/h3,16-21,23,29H,1,4-15,22H2,2H3
InChIKeyMBLFCQTVJSEEJD-UHFFFAOYSA-N
MW580.66 g/mol
LogP9.40
Rot. Bonds19

About 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate

1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate (PubChem CID 19792974) has the molecular formula C32H40F4O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
PubChem CID19792974
Molecular FormulaC32H40F4O5
Molecular Weight580.66 g/mol
Exact Mass580.28
IUPAC Name1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
SMILESC=CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(CCCCCC)C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C32H40F4O5/c1-3-5-7-9-10-11-12-14-22-39-25-18-16-24(17-19-25)30(37)40-26-20-21-27(28(33)23-26)31(38)41-29(32(34,35)36)15-13-8-6-4-2/h3,16-21,23,29H,1,4-15,22H2,2H3
InChIKeyMBLFCQTVJSEEJD-UHFFFAOYSA-N
XLogP9.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
(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-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate (CID 19792974) is 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate is C=CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(CCCCCC)C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate?
The InChIKey is MBLFCQTVJSEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4O5/c1-3-5-7-9-10-11-12-14-22-39-25-18-16-24(17-19-25)30(37)40-26-20-21-27(28(33)23-26)31(38)41-29(32(34,35)36)15-13-8-6-4-2/h3,16-21,23,29H,1,4-15,22H2,2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate?
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate has a molecular weight of 580.66 g/mol, XLogP of 9.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate is sourced from PubChem (CID 19792974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).