[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C38H49F3O5 — CID 139654140

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc3c(c2)CCC(C(=O)O[C@H](CCCCCC)C(F)(F)F)C3)cc1
InChIInChI=1S/C38H49F3O5/c1-3-5-7-9-10-11-12-14-26-44-33-22-16-29(17-23-33)18-25-36(42)45-34-24-21-30-27-32(20-19-31(30)28-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2/h16-17,21-24,28,32,35H,3-15,19-20,26-27H2,1-2H3/t32?,35-/m1/s1
InChIKeyNCQKCUTYMVUQEH-IJLUWNCYSA-N
MW642.80 g/mol
LogP9.71
Rot. Bonds18

About [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 139654140) has the molecular formula C38H49F3O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID139654140
Molecular FormulaC38H49F3O5
Molecular Weight642.80 g/mol
Exact Mass642.35
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc3c(c2)CCC(C(=O)O[C@H](CCCCCC)C(F)(F)F)C3)cc1
InChIInChI=1S/C38H49F3O5/c1-3-5-7-9-10-11-12-14-26-44-33-22-16-29(17-23-33)18-25-36(42)45-34-24-21-30-27-32(20-19-31(30)28-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2/h16-17,21-24,28,32,35H,3-15,19-20,26-27H2,1-2H3/t32?,35-/m1/s1
InChIKeyNCQKCUTYMVUQEH-IJLUWNCYSA-N
XLogP9.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 59.71
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
CID 139777046
6-[4-[4-[(6R)-6-methyloctoxy]phenyl]benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 67617221
[(2R)-1,1,1-trifluorohexan-2-yl] 6-[4-(4-decoxyphenyl)benzoyl]oxy-3,4-dihydronaphthalene-2-carboxylate
CID 18397092
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
(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
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 139654140) is [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc3c(c2)CCC(C(=O)O[C@H](CCCCCC)C(F)(F)F)C3)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is NCQKCUTYMVUQEH-IJLUWNCYSA-N. The full InChI is InChI=1S/C38H49F3O5/c1-3-5-7-9-10-11-12-14-26-44-33-22-16-29(17-23-33)18-25-36(42)45-34-24-21-30-27-32(20-19-31(30)28-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2/h16-17,21-24,28,32,35H,3-15,19-20,26-27H2,1-2H3/t32?,35-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 642.80 g/mol, XLogP of 9.71, 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-trifluorooctan-2-yl] 6-[3-(4-decoxyphenyl)prop-2-ynoyloxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 139654140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).