methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate

C18H19F3O5 — CID 137316145

IUPACmethyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate
SMILESC#CC(CCCC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H19F3O5/c1-4-14(11-8-12-15(22)24-2)26-16(23)17(25-3,18(19,20)21)13-9-6-5-7-10-13/h1,5-7,9-10,14H,8,11-12H2,2-3H3/t14?,17-/m1/s1
InChIKeyHIIRCCJIORYBQQ-FBMWCMRBSA-N
MW372.34 g/mol
LogP2.98
Rot. Bonds8

About methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate

methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate (PubChem CID 137316145) has the molecular formula C18H19F3O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate.

Molecular Properties

Compound Namemethyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate
PubChem CID137316145
Molecular FormulaC18H19F3O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Namemethyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate
SMILESC#CC(CCCC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H19F3O5/c1-4-14(11-8-12-15(22)24-2)26-16(23)17(25-3,18(19,20)21)13-9-6-5-7-10-13/h1,5-7,9-10,14H,8,11-12H2,2-3H3/t14?,17-/m1/s1
InChIKeyHIIRCCJIORYBQQ-FBMWCMRBSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate with MolForge

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Related Compounds

ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate
CID 127049458
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[2-(trifluoromethyl)phenyl]acetate
CID 127052974
ethyl 2-[[(1R,2R,4S,7Z,11R)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 145948862
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
Methyl 2-(1-methoxy-1-oxo-2-phenylpropan-2-yl)oxy-2-methylpropanoate
CID 12282954
ethyl 2-[[(1S,2R,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 145967602
[2-Oxo-1-phenyl-2-(3-triethylgermylprop-2-ynoxy)ethyl] 2,2,2-trifluoroacetate
CID 495654
Methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 604963
methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13817640
(R)-((S)-2,6-Dimethylheptyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11653394
[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11721625
[(2R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,9-hexahydro-2H-benzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 16100492

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate?
The IUPAC name of methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate (CID 137316145) is methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate.
What is the SMILES notation for methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate?
The canonical SMILES for methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate is C#CC(CCCC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate?
The InChIKey is HIIRCCJIORYBQQ-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H19F3O5/c1-4-14(11-8-12-15(22)24-2)26-16(23)17(25-3,18(19,20)21)13-9-6-5-7-10-13/h1,5-7,9-10,14H,8,11-12H2,2-3H3/t14?,17-/m1/s1.
What are the key properties of methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate?
methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate has a molecular weight of 372.34 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-6-ynoate is sourced from PubChem (CID 137316145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).