methyl 3-(3,5-difluoro-4-formylphenyl)propanoate

C11H10F2O3 — CID 138986712

IUPACmethyl 3-(3,5-difluoro-4-formylphenyl)propanoate
SMILESCOC(=O)CCc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C11H10F2O3/c1-16-11(15)3-2-7-4-9(12)8(6-14)10(13)5-7/h4-6H,2-3H2,1H3
InChIKeyMKIGNRLTTKUPCS-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.88
Rot. Bonds4

About methyl 3-(3,5-difluoro-4-formylphenyl)propanoate

methyl 3-(3,5-difluoro-4-formylphenyl)propanoate (PubChem CID 138986712) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is methyl 3-(3,5-difluoro-4-formylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-difluoro-4-formylphenyl)propanoate
PubChem CID138986712
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Namemethyl 3-(3,5-difluoro-4-formylphenyl)propanoate
SMILESCOC(=O)CCc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C11H10F2O3/c1-16-11(15)3-2-7-4-9(12)8(6-14)10(13)5-7/h4-6H,2-3H2,1H3
InChIKeyMKIGNRLTTKUPCS-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate
CID 175573916
4-ethyl-2,6-difluorobenzaldehyde
CID 88881021
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-(3,5-difluoro-4-formylphenoxy)carbonyloxybutanoate
CID 87274077
2,6-difluoro-4-(2-hydroxypropyl)benzaldehyde
CID 87217406
methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 54045829
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
CID 62615955
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-difluoro-4-formylphenyl)propanoate?
The IUPAC name of methyl 3-(3,5-difluoro-4-formylphenyl)propanoate (CID 138986712) is methyl 3-(3,5-difluoro-4-formylphenyl)propanoate.
What is the SMILES notation for methyl 3-(3,5-difluoro-4-formylphenyl)propanoate?
The canonical SMILES for methyl 3-(3,5-difluoro-4-formylphenyl)propanoate is COC(=O)CCc1cc(F)c(C=O)c(F)c1.
What is the InChIKey of methyl 3-(3,5-difluoro-4-formylphenyl)propanoate?
The InChIKey is MKIGNRLTTKUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-16-11(15)3-2-7-4-9(12)8(6-14)10(13)5-7/h4-6H,2-3H2,1H3.
What are the key properties of methyl 3-(3,5-difluoro-4-formylphenyl)propanoate?
methyl 3-(3,5-difluoro-4-formylphenyl)propanoate has a molecular weight of 228.19 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-difluoro-4-formylphenyl)propanoate is sourced from PubChem (CID 138986712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).