4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate

C13H11F3O4 — CID 87347461

IUPAC4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
SMILESCCOc1c(F)c(F)cc(C(=O)OCC#CCO)c1F
InChIInChI=1S/C13H11F3O4/c1-2-19-12-10(15)8(7-9(14)11(12)16)13(18)20-6-4-3-5-17/h7,17H,2,5-6H2,1H3
InChIKeyIFDPSDAPLDLQCE-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.66
Rot. Bonds4

About 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate

4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate (PubChem CID 87347461) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate.

Molecular Properties

Compound Name4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
PubChem CID87347461
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
SMILESCCOc1c(F)c(F)cc(C(=O)OCC#CCO)c1F
InChIInChI=1S/C13H11F3O4/c1-2-19-12-10(15)8(7-9(14)11(12)16)13(18)20-6-4-3-5-17/h7,17H,2,5-6H2,1H3
InChIKeyIFDPSDAPLDLQCE-UHFFFAOYSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.66
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-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 141254579
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
CID 88858203
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
2,4,5-trifluoro-3-(fluoromethoxy)benzamide
CID 86588500
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
CID 90423909

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
The IUPAC name of 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate (CID 87347461) is 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate.
What is the SMILES notation for 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
The canonical SMILES for 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate is CCOc1c(F)c(F)cc(C(=O)OCC#CCO)c1F.
What is the InChIKey of 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
The InChIKey is IFDPSDAPLDLQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-2-19-12-10(15)8(7-9(14)11(12)16)13(18)20-6-4-3-5-17/h7,17H,2,5-6H2,1H3.
What are the key properties of 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate has a molecular weight of 288.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate is sourced from PubChem (CID 87347461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).