4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate

C12H9F3O4 — CID 87347665

IUPAC4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC#CCO)c1F
InChIInChI=1S/C12H9F3O4/c1-18-11-9(14)7(6-8(13)10(11)15)12(17)19-5-3-2-4-16/h6,16H,4-5H2,1H3
InChIKeyMGBZGJZOBVRQII-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.26
Rot. Bonds3

About 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate

4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 87347665) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID87347665
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC#CCO)c1F
InChIInChI=1S/C12H9F3O4/c1-18-11-9(14)7(6-8(13)10(11)15)12(17)19-5-3-2-4-16/h6,16H,4-5H2,1H3
InChIKeyMGBZGJZOBVRQII-UHFFFAOYSA-N
XLogP1.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 87347461
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 141254579
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
(2-aminocyclopropyl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 141049303
prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
CID 88858203
triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
CID 71425248
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406
ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
CID 87347441
ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate
CID 175366104

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate (CID 87347665) is 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCC#CCO)c1F.
What is the InChIKey of 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is MGBZGJZOBVRQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4/c1-18-11-9(14)7(6-8(13)10(11)15)12(17)19-5-3-2-4-16/h6,16H,4-5H2,1H3.
What are the key properties of 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 274.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 87347665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).