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

C12H13FO2 — CID 170500422

IUPACmethyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(F)c1C
InChIInChI=1S/C12H13FO2/c1-9-10(5-3-7-11(9)13)6-4-8-12(14)15-2/h3-7H,8H2,1-2H3
InChIKeyYTSZZFCKBLDEKS-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.71
Rot. Bonds3

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

methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate (PubChem CID 170500422) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
PubChem CID170500422
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Namemethyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(F)c1C
InChIInChI=1S/C12H13FO2/c1-9-10(5-3-7-11(9)13)6-4-8-12(14)15-2/h3-7H,8H2,1-2H3
InChIKeyYTSZZFCKBLDEKS-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
methyl (E)-5-(2-fluorophenyl)pent-3-enoate
CID 101147953
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
4-(3-fluoro-2-methylphenyl)but-3-enenitrile
CID 170799207

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate (CID 170500422) is methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate is COC(=O)CC=Cc1cccc(F)c1C.
What is the InChIKey of methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate?
The InChIKey is YTSZZFCKBLDEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-9-10(5-3-7-11(9)13)6-4-8-12(14)15-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate?
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate has a molecular weight of 208.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate is sourced from PubChem (CID 170500422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).