methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate

C13H13FO4 — CID 58345874

IUPACmethyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate
SMILESC=CCOC(=O)Cc1cccc(C(=O)OC)c1F
InChIInChI=1S/C13H13FO4/c1-3-7-18-11(15)8-9-5-4-6-10(12(9)14)13(16)17-2/h3-6H,1,7-8H2,2H3
InChIKeyYRPIXXOJRYIWFY-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate

methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate (PubChem CID 58345874) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate
PubChem CID58345874
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate
SMILESC=CCOC(=O)Cc1cccc(C(=O)OC)c1F
InChIInChI=1S/C13H13FO4/c1-3-7-18-11(15)8-9-5-4-6-10(12(9)14)13(16)17-2/h3-6H,1,7-8H2,2H3
InChIKeyYRPIXXOJRYIWFY-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
prop-2-enyl 2-(2-aminophenyl)acetate
CID 67741343
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
3-ethyl-2-fluorobenzenecarboperoxoic acid
CID 22459800
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
methyl 3-acetyl-2-ethenylbenzoate
CID 162146545
ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
CID 145437949
methyl 2-fluoro-3-propoxybenzoate
CID 146035428

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate?
The IUPAC name of methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate (CID 58345874) is methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate is C=CCOC(=O)Cc1cccc(C(=O)OC)c1F.
What is the InChIKey of methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate?
The InChIKey is YRPIXXOJRYIWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-3-7-18-11(15)8-9-5-4-6-10(12(9)14)13(16)17-2/h3-6H,1,7-8H2,2H3.
What are the key properties of methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate?
methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate has a molecular weight of 252.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate is sourced from PubChem (CID 58345874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).