ethyl 5-fluoro-2-formyl-4-methylbenzoate

C11H11FO3 — CID 164891826

IUPACethyl 5-fluoro-2-formyl-4-methylbenzoate
SMILESCCOC(=O)c1cc(F)c(C)cc1C=O
InChIInChI=1S/C11H11FO3/c1-3-15-11(14)9-5-10(12)7(2)4-8(9)6-13/h4-6H,3H2,1-2H3
InChIKeyCUVXNOLDAIPZPB-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.12
Rot. Bonds3

About ethyl 5-fluoro-2-formyl-4-methylbenzoate

ethyl 5-fluoro-2-formyl-4-methylbenzoate (PubChem CID 164891826) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is ethyl 5-fluoro-2-formyl-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-formyl-4-methylbenzoate
PubChem CID164891826
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Nameethyl 5-fluoro-2-formyl-4-methylbenzoate
SMILESCCOC(=O)c1cc(F)c(C)cc1C=O
InChIInChI=1S/C11H11FO3/c1-3-15-11(14)9-5-10(12)7(2)4-8(9)6-13/h4-6H,3H2,1-2H3
InChIKeyCUVXNOLDAIPZPB-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.12
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

ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171005080
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
CID 134638706
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-formyl-4-methylbenzoate?
The IUPAC name of ethyl 5-fluoro-2-formyl-4-methylbenzoate (CID 164891826) is ethyl 5-fluoro-2-formyl-4-methylbenzoate.
What is the SMILES notation for ethyl 5-fluoro-2-formyl-4-methylbenzoate?
The canonical SMILES for ethyl 5-fluoro-2-formyl-4-methylbenzoate is CCOC(=O)c1cc(F)c(C)cc1C=O.
What is the InChIKey of ethyl 5-fluoro-2-formyl-4-methylbenzoate?
The InChIKey is CUVXNOLDAIPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-3-15-11(14)9-5-10(12)7(2)4-8(9)6-13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-fluoro-2-formyl-4-methylbenzoate?
ethyl 5-fluoro-2-formyl-4-methylbenzoate has a molecular weight of 210.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-formyl-4-methylbenzoate is sourced from PubChem (CID 164891826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).