(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate

C36H42F4O5 — CID 19598543

IUPAC(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC(C)C)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C36H42F4O5/c1-4-5-6-7-8-9-10-23-43-29-18-16-27(17-19-29)26-12-14-28(15-13-26)34(41)44-30-20-21-31(32(37)24-30)35(42)45-33(36(38,39)40)22-11-25(2)3/h12-21,24-25,33H,4-11,22-23H2,1-3H3
InChIKeySQHCSLKZCWERDE-UHFFFAOYSA-N
MW630.72 g/mol
LogP10.37
Rot. Bonds17

About (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate

(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate (PubChem CID 19598543) has the molecular formula C36H42F4O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
PubChem CID19598543
Molecular FormulaC36H42F4O5
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC(C)C)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C36H42F4O5/c1-4-5-6-7-8-9-10-23-43-29-18-16-27(17-19-29)26-12-14-28(15-13-26)34(41)44-30-20-21-31(32(37)24-30)35(42)45-33(36(38,39)40)22-11-25(2)3/h12-21,24-25,33H,4-11,22-23H2,1-3H3
InChIKeySQHCSLKZCWERDE-UHFFFAOYSA-N
XLogP10.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 510.37
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)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
(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-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate (CID 19598543) is (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC(C)C)C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is SQHCSLKZCWERDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4O5/c1-4-5-6-7-8-9-10-23-43-29-18-16-27(17-19-29)26-12-14-28(15-13-26)34(41)44-30-20-21-31(32(37)24-30)35(42)45-33(36(38,39)40)22-11-25(2)3/h12-21,24-25,33H,4-11,22-23H2,1-3H3.
What are the key properties of (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate?
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 630.72 g/mol, XLogP of 10.37, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 19598543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).