3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate

C13H11ClFO6- — CID 22359301

IUPAC3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
SMILESCCOC(=O)COc1cc(C(=O)CC(=O)[O-])c(F)cc1Cl
InChIInChI=1S/C13H12ClFO6/c1-2-20-13(19)6-21-11-3-7(9(15)4-8(11)14)10(16)5-12(17)18/h3-4H,2,5-6H2,1H3,(H,17,18)/p-1
InChIKeyUPSKZRXPOXKNMN-UHFFFAOYSA-M
MW317.68 g/mol
LogP0.74
Rot. Bonds7

About 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate

3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate (PubChem CID 22359301) has the molecular formula C13H11ClFO6- and a molecular weight of 317.68 g/mol. Its IUPAC name is 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate.

Molecular Properties

Compound Name3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
PubChem CID22359301
Molecular FormulaC13H11ClFO6-
Molecular Weight317.68 g/mol
Exact Mass317.02
IUPAC Name3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
SMILESCCOC(=O)COc1cc(C(=O)CC(=O)[O-])c(F)cc1Cl
InChIInChI=1S/C13H12ClFO6/c1-2-20-13(19)6-21-11-3-7(9(15)4-8(11)14)10(16)5-12(17)18/h3-4H,2,5-6H2,1H3,(H,17,18)/p-1
InChIKeyUPSKZRXPOXKNMN-UHFFFAOYSA-M
XLogP0.74
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.68
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
2-[2-chloro-5-(2-chloroacetyl)-4-fluorophenoxy]-N-methylacetamide
CID 22359307
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
CID 18620132
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-(5-carbamoyl-2-chloro-4-fluorophenoxy)acetic acid
CID 139634524
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate
CID 139884477
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate?
The IUPAC name of 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate (CID 22359301) is 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate.
What is the SMILES notation for 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate?
The canonical SMILES for 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate is CCOC(=O)COc1cc(C(=O)CC(=O)[O-])c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate?
The InChIKey is UPSKZRXPOXKNMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12ClFO6/c1-2-20-13(19)6-21-11-3-7(9(15)4-8(11)14)10(16)5-12(17)18/h3-4H,2,5-6H2,1H3,(H,17,18)/p-1.
What are the key properties of 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate?
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate has a molecular weight of 317.68 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate is sourced from PubChem (CID 22359301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).