[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate

C40H47F3O5 — CID 18397092

IUPAC[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O[C@H](CCCC)C(F)(F)F)=C4)cc2)cc1
InChIInChI=1S/C40H47F3O5/c1-3-5-7-8-9-10-11-12-26-46-35-23-20-30(21-24-35)29-14-16-31(17-15-29)38(44)47-36-25-22-32-27-34(19-18-33(32)28-36)39(45)48-37(13-6-4-2)40(41,42)43/h14-17,20-25,27-28,37H,3-13,18-19,26H2,1-2H3/t37-/m1/s1
InChIKeyNQZMSRBGEAVHBO-DIPNUNPCSA-N
MW664.81 g/mol
LogP11.09
Rot. Bonds18

About [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 18397092) has the molecular formula C40H47F3O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate
PubChem CID18397092
Molecular FormulaC40H47F3O5
Molecular Weight664.81 g/mol
Exact Mass664.34
IUPAC Name[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O[C@H](CCCC)C(F)(F)F)=C4)cc2)cc1
InChIInChI=1S/C40H47F3O5/c1-3-5-7-8-9-10-11-12-26-46-35-23-20-30(21-24-35)29-14-16-31(17-15-29)38(44)47-36-25-22-32-27-34(19-18-33(32)28-36)39(45)48-37(13-6-4-2)40(41,42)43/h14-17,20-25,27-28,37H,3-13,18-19,26H2,1-2H3/t37-/m1/s1
InChIKeyNQZMSRBGEAVHBO-DIPNUNPCSA-N
XLogP11.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 511.09
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)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
(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-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
CID 139777046
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 139608316

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate (CID 18397092) is [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O[C@H](CCCC)C(F)(F)F)=C4)cc2)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is NQZMSRBGEAVHBO-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H47F3O5/c1-3-5-7-8-9-10-11-12-26-46-35-23-20-30(21-24-35)29-14-16-31(17-15-29)38(44)47-36-25-22-32-27-34(19-18-33(32)28-36)39(45)48-37(13-6-4-2)40(41,42)43/h14-17,20-25,27-28,37H,3-13,18-19,26H2,1-2H3/t37-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 664.81 g/mol, XLogP of 11.09, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 18397092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).