methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate

C13H15FO4 — CID 175573916

IUPACmethyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(F)cc(C(C)OC=O)c1
InChIInChI=1S/C13H15FO4/c1-9(18-8-15)11-5-10(6-12(14)7-11)3-4-13(16)17-2/h5-9H,3-4H2,1-2H3
InChIKeyLTTZOTSPBZYWHT-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.17
Rot. Bonds6

About methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate

methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate (PubChem CID 175573916) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate
PubChem CID175573916
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namemethyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(F)cc(C(C)OC=O)c1
InChIInChI=1S/C13H15FO4/c1-9(18-8-15)11-5-10(6-12(14)7-11)3-4-13(16)17-2/h5-9H,3-4H2,1-2H3
InChIKeyLTTZOTSPBZYWHT-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
CID 62615955
methyl 3-(3,5-difluoro-4-formylphenyl)propanoate
CID 138986712
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
3-(3-fluoro-5-propan-2-ylphenyl)propanal
CID 117284667
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
methyl 3-(4-formylphenyl)propanoate
CID 11063253
4-(3,5-difluorophenyl)-1-methoxybutan-2-one
CID 105404509
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate (CID 175573916) is methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate is COC(=O)CCc1cc(F)cc(C(C)OC=O)c1.
What is the InChIKey of methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate?
The InChIKey is LTTZOTSPBZYWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-9(18-8-15)11-5-10(6-12(14)7-11)3-4-13(16)17-2/h5-9H,3-4H2,1-2H3.
What are the key properties of methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate?
methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate has a molecular weight of 254.26 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate is sourced from PubChem (CID 175573916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).