methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate

C14H13FO4 — CID 170471785

IUPACmethyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
SMILESCCOC(=O)CC#Cc1cccc(C(=O)OC)c1F
InChIInChI=1S/C14H13FO4/c1-3-19-12(16)9-5-7-10-6-4-8-11(13(10)15)14(17)18-2/h4,6,8H,3,9H2,1-2H3
InChIKeyQJIVTYOMBGLQMC-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.92
Rot. Bonds3

About methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate

methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate (PubChem CID 170471785) has the molecular formula C14H13FO4 and a molecular weight of 264.25 g/mol. Its IUPAC name is methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
PubChem CID170471785
Molecular FormulaC14H13FO4
Molecular Weight264.25 g/mol
Exact Mass264.08
IUPAC Namemethyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
SMILESCCOC(=O)CC#Cc1cccc(C(=O)OC)c1F
InChIInChI=1S/C14H13FO4/c1-3-19-12(16)9-5-7-10-6-4-8-11(13(10)15)14(17)18-2/h4,6,8H,3,9H2,1-2H3
InChIKeyQJIVTYOMBGLQMC-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
methyl 3-cyano-2-fluorobenzoate
CID 91882344
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate?
The IUPAC name of methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate (CID 170471785) is methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate?
The canonical SMILES for methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate is CCOC(=O)CC#Cc1cccc(C(=O)OC)c1F.
What is the InChIKey of methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate?
The InChIKey is QJIVTYOMBGLQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO4/c1-3-19-12(16)9-5-7-10-6-4-8-11(13(10)15)14(17)18-2/h4,6,8H,3,9H2,1-2H3.
What are the key properties of methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate?
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate has a molecular weight of 264.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate is sourced from PubChem (CID 170471785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).