ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate

C12H11FO3 — CID 170470846

IUPACethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(O)c1F
InChIInChI=1S/C12H11FO3/c1-2-16-11(15)8-4-6-9-5-3-7-10(14)12(9)13/h3,5,7,14H,2,8H2,1H3
InChIKeyHPCBEQHMCFORBN-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.84
Rot. Bonds2

About ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate

ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate (PubChem CID 170470846) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
PubChem CID170470846
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Nameethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(O)c1F
InChIInChI=1S/C12H11FO3/c1-2-16-11(15)8-4-6-9-5-3-7-10(14)12(9)13/h3,5,7,14H,2,8H2,1H3
InChIKeyHPCBEQHMCFORBN-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate (CID 170470846) is ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cccc(O)c1F.
What is the InChIKey of ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate?
The InChIKey is HPCBEQHMCFORBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-2-16-11(15)8-4-6-9-5-3-7-10(14)12(9)13/h3,5,7,14H,2,8H2,1H3.
What are the key properties of ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate?
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate has a molecular weight of 222.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate is sourced from PubChem (CID 170470846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).