[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate

C24H25F3O3 — CID 10502120

IUPAC[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate
SMILESCCCC[C@H](OC(=O)c1ccccc1)[C@@H](C#CCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3O3/c1-2-3-16-22(30-23(28)20-13-8-5-9-14-20)21(24(25,26)27)15-10-17-29-18-19-11-6-4-7-12-19/h4-9,11-14,21-22H,2-3,16-18H2,1H3/t21-,22+/m1/s1
InChIKeyOLVOQIGBTUBMAL-YADHBBJMSA-N
MW418.46 g/mol
LogP5.80
Rot. Bonds9

About [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate

[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate (PubChem CID 10502120) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate.

Molecular Properties

Compound Name[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate
PubChem CID10502120
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate
SMILESCCCC[C@H](OC(=O)c1ccccc1)[C@@H](C#CCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3O3/c1-2-3-16-22(30-23(28)20-13-8-5-9-14-20)21(24(25,26)27)15-10-17-29-18-19-11-6-4-7-12-19/h4-9,11-14,21-22H,2-3,16-18H2,1H3/t21-,22+/m1/s1
InChIKeyOLVOQIGBTUBMAL-YADHBBJMSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
1-phenyl-5-phenylmethoxy-2-(trifluoromethyl)pent-3-yn-1-ol
CID 85290082
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002
[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
CID 10637388
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
octan-3-yl benzoate
CID 12820016
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate
CID 100969639

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate?
The IUPAC name of [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate (CID 10502120) is [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate.
What is the SMILES notation for [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate?
The canonical SMILES for [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate is CCCC[C@H](OC(=O)c1ccccc1)[C@@H](C#CCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate?
The InChIKey is OLVOQIGBTUBMAL-YADHBBJMSA-N. The full InChI is InChI=1S/C24H25F3O3/c1-2-3-16-22(30-23(28)20-13-8-5-9-14-20)21(24(25,26)27)15-10-17-29-18-19-11-6-4-7-12-19/h4-9,11-14,21-22H,2-3,16-18H2,1H3/t21-,22+/m1/s1.
What are the key properties of [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate?
[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate has a molecular weight of 418.46 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate is sourced from PubChem (CID 10502120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).