methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate

C12H10F2O3 — CID 170469797

IUPACmethyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(F)cc(F)c1OC
InChIInChI=1S/C12H10F2O3/c1-16-11(15)5-3-4-8-6-9(13)7-10(14)12(8)17-2/h6-7H,5H2,1-2H3
InChIKeyCFQFBQGCBXQGDZ-UHFFFAOYSA-N
MW240.20 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate

methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate (PubChem CID 170469797) has the molecular formula C12H10F2O3 and a molecular weight of 240.20 g/mol. Its IUPAC name is methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
PubChem CID170469797
Molecular FormulaC12H10F2O3
Molecular Weight240.20 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(F)cc(F)c1OC
InChIInChI=1S/C12H10F2O3/c1-16-11(15)5-3-4-8-6-9(13)7-10(14)12(8)17-2/h6-7H,5H2,1-2H3
InChIKeyCFQFBQGCBXQGDZ-UHFFFAOYSA-N
XLogP1.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 51.89
H-Bond Donors ≤ 50
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-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469155
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
CID 60843938

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate (CID 170469797) is methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate is COC(=O)CC#Cc1cc(F)cc(F)c1OC.
What is the InChIKey of methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate?
The InChIKey is CFQFBQGCBXQGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3/c1-16-11(15)5-3-4-8-6-9(13)7-10(14)12(8)17-2/h6-7H,5H2,1-2H3.
What are the key properties of methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate?
methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate has a molecular weight of 240.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170469797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).