ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate

C14H15FO7 — CID 118612853

IUPACethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
SMILESCCOC(=O)OC(=O)Cc1ccc(F)cc1OC(=O)OCC
InChIInChI=1S/C14H15FO7/c1-3-19-13(17)21-11-8-10(15)6-5-9(11)7-12(16)22-14(18)20-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKWTAVWBIXANHMW-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.60
Rot. Bonds5

About ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate

ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate (PubChem CID 118612853) has the molecular formula C14H15FO7 and a molecular weight of 314.27 g/mol. Its IUPAC name is ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate.

Molecular Properties

Compound Nameethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
PubChem CID118612853
Molecular FormulaC14H15FO7
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Nameethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
SMILESCCOC(=O)OC(=O)Cc1ccc(F)cc1OC(=O)OCC
InChIInChI=1S/C14H15FO7/c1-3-19-13(17)21-11-8-10(15)6-5-9(11)7-12(16)22-14(18)20-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKWTAVWBIXANHMW-UHFFFAOYSA-N
XLogP2.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 2-[2-[(1Z,3Z)-3-bromo-1-fluoro-4-hydroxyhexa-1,3-dienoxy]-4-fluorophenyl]acetate
CID 166942886
[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
CID 118612744
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356
[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
CID 141180101
potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
CID 134121231
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
[2-(aminomethyl)-5-fluorophenyl] N,N-dimethylcarbamate;hydrochloride
CID 67439203
(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
CID 86749657
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate?
The IUPAC name of ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate (CID 118612853) is ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate.
What is the SMILES notation for ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate?
The canonical SMILES for ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate is CCOC(=O)OC(=O)Cc1ccc(F)cc1OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate?
The InChIKey is KWTAVWBIXANHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO7/c1-3-19-13(17)21-11-8-10(15)6-5-9(11)7-12(16)22-14(18)20-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate?
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate has a molecular weight of 314.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate is sourced from PubChem (CID 118612853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).