1,4-dihydroxybut-2-ynyl 2-fluorobenzoate

C11H9FO4 — CID 141334016

IUPAC1,4-dihydroxybut-2-ynyl 2-fluorobenzoate
SMILESO=C(OC(O)C#CCO)c1ccccc1F
InChIInChI=1S/C11H9FO4/c12-9-5-2-1-4-8(9)11(15)16-10(14)6-3-7-13/h1-2,4-5,10,13-14H,7H2
InChIKeyMQDMKJMBRAIBDT-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.30
Rot. Bonds2

About 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate

1,4-dihydroxybut-2-ynyl 2-fluorobenzoate (PubChem CID 141334016) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate.

Molecular Properties

Compound Name1,4-dihydroxybut-2-ynyl 2-fluorobenzoate
PubChem CID141334016
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name1,4-dihydroxybut-2-ynyl 2-fluorobenzoate
SMILESO=C(OC(O)C#CCO)c1ccccc1F
InChIInChI=1S/C11H9FO4/c12-9-5-2-1-4-8(9)11(15)16-10(14)6-3-7-13/h1-2,4-5,10,13-14H,7H2
InChIKeyMQDMKJMBRAIBDT-UHFFFAOYSA-N
XLogP0.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)ethyl 2-fluorobenzoate
CID 175337343
pent-4-yn-2-yl 2-fluorobenzoate
CID 167882437
bromo 2-fluorobenzoate
CID 68843510
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
1-(propylamino)propan-2-yl 2-fluorobenzoate
CID 82532670
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate
CID 175470456
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
ethane;2-fluorobenzoic acid
CID 91182768
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate?
The IUPAC name of 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate (CID 141334016) is 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate.
What is the SMILES notation for 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate?
The canonical SMILES for 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate is O=C(OC(O)C#CCO)c1ccccc1F.
What is the InChIKey of 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate?
The InChIKey is MQDMKJMBRAIBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4/c12-9-5-2-1-4-8(9)11(15)16-10(14)6-3-7-13/h1-2,4-5,10,13-14H,7H2.
What are the key properties of 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate?
1,4-dihydroxybut-2-ynyl 2-fluorobenzoate has a molecular weight of 224.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybut-2-ynyl 2-fluorobenzoate is sourced from PubChem (CID 141334016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).