methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate

C12H13FO5 — CID 23614467

IUPACmethyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
SMILESCCOC(C=O)Oc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C12H13FO5/c1-3-17-11(7-14)18-10-5-4-8(13)6-9(10)12(15)16-2/h4-7,11H,3H2,1-2H3
InChIKeyPBUIZCLFVWLKPL-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.55
Rot. Bonds6

About methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate

methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate (PubChem CID 23614467) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
PubChem CID23614467
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Namemethyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
SMILESCCOC(C=O)Oc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C12H13FO5/c1-3-17-11(7-14)18-10-5-4-8(13)6-9(10)12(15)16-2/h4-7,11H,3H2,1-2H3
InChIKeyPBUIZCLFVWLKPL-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-but-3-en-2-yloxy-5-fluorobenzoate
CID 170553481
methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
CID 118307052
methyl 5-fluoro-2-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 118318794
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate
CID 156640185
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate
CID 143762717
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate?
The IUPAC name of methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate (CID 23614467) is methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate?
The canonical SMILES for methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate is CCOC(C=O)Oc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate?
The InChIKey is PBUIZCLFVWLKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-3-17-11(7-14)18-10-5-4-8(13)6-9(10)12(15)16-2/h4-7,11H,3H2,1-2H3.
What are the key properties of methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate?
methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate has a molecular weight of 256.23 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate is sourced from PubChem (CID 23614467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).