[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C40H49F3O5 — CID 56628815

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCC[C@@H](OC(=O)C1CCc2ccccc2C1OC(=O)c1ccc(-c2ccc(OCCCC[C@@H](C)CC)cc2)cc1)C(F)(F)F
InChIInChI=1S/C40H49F3O5/c1-4-6-7-8-16-36(40(41,42)43)47-39(45)35-26-23-31-14-9-10-15-34(31)37(35)48-38(44)32-19-17-29(18-20-32)30-21-24-33(25-22-30)46-27-12-11-13-28(3)5-2/h9-10,14-15,17-22,24-25,28,35-37H,4-8,11-13,16,23,26-27H2,1-3H3/t28-,35?,36+,37?/m0/s1
InChIKeyDVPZYROAEWKSQK-CKOYMSGTSA-N
MW666.82 g/mol
LogP10.85
Rot. Bonds17

About [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 56628815) has the molecular formula C40H49F3O5 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID56628815
Molecular FormulaC40H49F3O5
Molecular Weight666.82 g/mol
Exact Mass666.35
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCC[C@@H](OC(=O)C1CCc2ccccc2C1OC(=O)c1ccc(-c2ccc(OCCCC[C@@H](C)CC)cc2)cc1)C(F)(F)F
InChIInChI=1S/C40H49F3O5/c1-4-6-7-8-16-36(40(41,42)43)47-39(45)35-26-23-31-14-9-10-15-34(31)37(35)48-38(44)32-19-17-29(18-20-32)30-21-24-33(25-22-30)46-27-12-11-13-28(3)5-2/h9-10,14-15,17-22,24-25,28,35-37H,4-8,11-13,16,23,26-27H2,1-3H3/t28-,35?,36+,37?/m0/s1
InChIKeyDVPZYROAEWKSQK-CKOYMSGTSA-N
XLogP10.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[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
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 56628815) is [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCC[C@@H](OC(=O)C1CCc2ccccc2C1OC(=O)c1ccc(-c2ccc(OCCCC[C@@H](C)CC)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is DVPZYROAEWKSQK-CKOYMSGTSA-N. The full InChI is InChI=1S/C40H49F3O5/c1-4-6-7-8-16-36(40(41,42)43)47-39(45)35-26-23-31-14-9-10-15-34(31)37(35)48-38(44)32-19-17-29(18-20-32)30-21-24-33(25-22-30)46-27-12-11-13-28(3)5-2/h9-10,14-15,17-22,24-25,28,35-37H,4-8,11-13,16,23,26-27H2,1-3H3/t28-,35?,36+,37?/m0/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 666.82 g/mol, XLogP of 10.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-[4-[(5S)-5-methylheptoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 56628815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).