methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate

C16H9F3O3 — CID 121271458

IUPACmethyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#Cc2c(F)cc(O)cc2F)c(F)c1
InChIInChI=1S/C16H9F3O3/c1-22-16(21)10-3-2-9(13(17)6-10)4-5-12-14(18)7-11(20)8-15(12)19/h2-3,6-8,20H,1H3
InChIKeyZSGPADDUQFHVBS-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.00
Rot. Bonds1

About methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate

methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate (PubChem CID 121271458) has the molecular formula C16H9F3O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate
PubChem CID121271458
Molecular FormulaC16H9F3O3
Molecular Weight306.24 g/mol
Exact Mass306.05
IUPAC Namemethyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#Cc2c(F)cc(O)cc2F)c(F)c1
InChIInChI=1S/C16H9F3O3/c1-22-16(21)10-3-2-9(13(17)6-10)4-5-12-14(18)7-11(20)8-15(12)19/h2-3,6-8,20H,1H3
InChIKeyZSGPADDUQFHVBS-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.00
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 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
CID 166559010
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
CID 156807219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate (CID 121271458) is methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate is COC(=O)c1ccc(C#Cc2c(F)cc(O)cc2F)c(F)c1.
What is the InChIKey of methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate?
The InChIKey is ZSGPADDUQFHVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O3/c1-22-16(21)10-3-2-9(13(17)6-10)4-5-12-14(18)7-11(20)8-15(12)19/h2-3,6-8,20H,1H3.
What are the key properties of methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate?
methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate has a molecular weight of 306.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate is sourced from PubChem (CID 121271458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).