4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid

C40H46F4O10 — CID 154115678

IUPAC4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid
SMILESCCCCCCCCCC(=O)Oc1ccc(OC(=O)Oc2ccc(C(=O)O)c(-c3ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)c(F)c3)c2)cc1
InChIInChI=1S/C40H46F4O10/c1-3-5-6-7-8-9-12-15-36(45)51-28-17-19-29(20-18-28)52-39(49)53-30-21-23-31(37(46)47)33(26-30)27-16-22-32(34(41)25-27)38(48)54-35(40(42,43)44)14-11-10-13-24-50-4-2/h16-23,25-26,35H,3-15,24H2,1-2H3,(H,46,47)/t35-/m1/s1
InChIKeyAVUYGCDYXYSFTJ-PGUFJCEWSA-N
MW762.79 g/mol
LogP10.50
Rot. Bonds22

About 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid

4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid (PubChem CID 154115678) has the molecular formula C40H46F4O10 and a molecular weight of 762.79 g/mol. Its IUPAC name is 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid
PubChem CID154115678
Molecular FormulaC40H46F4O10
Molecular Weight762.79 g/mol
Exact Mass762.30
IUPAC Name4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid
SMILESCCCCCCCCCC(=O)Oc1ccc(OC(=O)Oc2ccc(C(=O)O)c(-c3ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)c(F)c3)c2)cc1
InChIInChI=1S/C40H46F4O10/c1-3-5-6-7-8-9-12-15-36(45)51-28-17-19-29(20-18-28)52-39(49)53-30-21-23-31(37(46)47)33(26-30)27-16-22-32(34(41)25-27)38(48)54-35(40(42,43)44)14-11-10-13-24-50-4-2/h16-23,25-26,35H,3-15,24H2,1-2H3,(H,46,47)/t35-/m1/s1
InChIKeyAVUYGCDYXYSFTJ-PGUFJCEWSA-N
XLogP10.50
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.79
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate
CID 154052217
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
(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
[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
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283

Frequently Asked Questions

What is the IUPAC name of 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid?
The IUPAC name of 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid (CID 154115678) is 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid?
The canonical SMILES for 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid is CCCCCCCCCC(=O)Oc1ccc(OC(=O)Oc2ccc(C(=O)O)c(-c3ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)c(F)c3)c2)cc1.
What is the InChIKey of 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid?
The InChIKey is AVUYGCDYXYSFTJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H46F4O10/c1-3-5-6-7-8-9-12-15-36(45)51-28-17-19-29(20-18-28)52-39(49)53-30-21-23-31(37(46)47)33(26-30)27-16-22-32(34(41)25-27)38(48)54-35(40(42,43)44)14-11-10-13-24-50-4-2/h16-23,25-26,35H,3-15,24H2,1-2H3,(H,46,47)/t35-/m1/s1.
What are the key properties of 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid?
4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid has a molecular weight of 762.79 g/mol, XLogP of 10.50, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 154115678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).