methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate

C12H11FO2 — CID 170468980

IUPACmethyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(F)cc1C
InChIInChI=1S/C12H11FO2/c1-9-8-11(13)7-6-10(9)4-3-5-12(14)15-2/h6-8H,5H2,1-2H3
InChIKeyLWXXIOZFFYIDIT-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.05
Rot. Bonds1

About methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate

methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate (PubChem CID 170468980) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
PubChem CID170468980
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Namemethyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(F)cc1C
InChIInChI=1S/C12H11FO2/c1-9-8-11(13)7-6-10(9)4-3-5-12(14)15-2/h6-8H,5H2,1-2H3
InChIKeyLWXXIOZFFYIDIT-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
CID 170469797
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170469162
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862
methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470301
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
CID 63640259
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate (CID 170468980) is methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(F)cc1C.
What is the InChIKey of methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate?
The InChIKey is LWXXIOZFFYIDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-9-8-11(13)7-6-10(9)4-3-5-12(14)15-2/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate?
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate has a molecular weight of 206.22 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate is sourced from PubChem (CID 170468980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).